REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ckn_1_A DATA FIRST_RESID 11 DATA SEQUENCE NITTERAVLT LNGLQIKLHK VVGESRDDIV AKMKDLAMDD HKFPRLPGPN DATA SEQUENCE PVSIERKDFE KLKQNKYVVS EKTDGIRFMM FFTRVFGFKV CTIIDRAMTV DATA SEQUENCE YLLPFKNIPR VLFQGSIFDG ELCVDIVEKK FAFVLFDAVV VSGVTVSQMD DATA SEQUENCE LASRFFAMKR SLKEFKNVPE DPAILRYKEW IPLEHPTIIK DHLKKANAIY DATA SEQUENCE HTDGLIIMSV DEPVIYGRNF NLFKLKPGTH HTIDFIIMSE DGTIGIFDPN DATA SEQUENCE LRKNVPVGKL DGYYNKGSIV ECGFADGTWK YIQGRSDKNQ ANDRLTYEKT DATA SEQUENCE LLNIEENITI DELLDLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.600 175.510 0.150 0.000 1.280 11 N CA 0.000 53.055 53.050 0.009 0.000 0.885 11 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 12 I N 1.061 121.725 120.570 0.156 0.000 2.315 12 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 12 I C 0.514 176.660 176.117 0.049 0.000 1.006 12 I CA -0.266 61.134 61.300 0.167 0.000 1.265 12 I CB 1.195 39.235 38.000 0.067 0.000 1.387 12 I HN 0.521 nan 8.210 nan 0.000 0.475 13 T N 2.342 116.931 114.554 0.058 0.000 2.751 13 T HA 0.354 4.703 4.350 -0.001 0.000 0.290 13 T C 0.361 175.062 174.700 0.002 0.000 0.919 13 T CA -0.820 61.289 62.100 0.016 0.000 1.136 13 T CB -0.306 68.574 68.868 0.020 0.000 0.875 13 T HN 0.697 nan 8.240 nan 0.000 0.532 14 T N 0.612 115.158 114.554 -0.012 0.000 2.948 14 T HA 0.696 5.045 4.350 -0.001 0.000 0.285 14 T C -0.722 174.009 174.700 0.052 0.000 1.019 14 T CA -1.049 61.059 62.100 0.014 0.000 1.013 14 T CB 2.177 71.027 68.868 -0.030 0.000 1.117 14 T HN 0.780 nan 8.240 nan 0.000 0.533 15 E N 0.203 120.461 120.200 0.096 0.000 2.321 15 E HA 0.375 4.724 4.350 -0.001 0.000 0.278 15 E C -0.825 175.846 176.600 0.118 0.000 0.902 15 E CA -1.016 55.437 56.400 0.088 0.000 0.758 15 E CB 1.743 31.470 29.700 0.045 0.000 1.213 15 E HN 0.823 nan 8.360 nan 0.000 0.426 16 R N 1.876 122.424 120.500 0.081 0.000 2.500 16 R HA 0.874 5.213 4.340 -0.001 0.000 0.277 16 R C -0.743 175.568 176.300 0.018 0.000 1.026 16 R CA -0.678 55.422 56.100 0.000 0.000 1.058 16 R CB 1.583 31.841 30.300 -0.069 0.000 1.078 16 R HN 0.361 nan 8.270 nan 0.000 0.509 17 A N 1.200 124.018 122.820 -0.003 0.000 2.608 17 A HA 0.567 4.886 4.320 -0.001 0.000 0.292 17 A C -1.563 175.996 177.584 -0.042 0.000 1.066 17 A CA -0.795 51.265 52.037 0.039 0.000 0.676 17 A CB 2.073 21.187 19.000 0.191 0.000 1.277 17 A HN 0.426 nan 8.150 nan 0.000 0.413 18 V N 1.342 121.232 119.914 -0.040 0.000 2.623 18 V HA 0.516 4.636 4.120 -0.001 0.000 0.304 18 V C -0.754 175.303 176.094 -0.062 0.000 1.054 18 V CA -0.273 61.980 62.300 -0.078 0.000 0.882 18 V CB 1.549 33.345 31.823 -0.045 0.000 1.002 18 V HN 0.764 nan 8.190 nan 0.000 0.424 19 L N 3.547 124.709 121.223 -0.101 0.000 2.334 19 L HA 0.726 5.065 4.340 -0.001 0.000 0.276 19 L C -0.065 176.834 176.870 0.048 0.000 1.014 19 L CA -0.346 54.471 54.840 -0.039 0.000 0.815 19 L CB 2.363 44.370 42.059 -0.086 0.000 1.268 19 L HN 0.594 nan 8.230 nan 0.000 0.428 20 T N 3.910 118.514 114.554 0.082 0.000 2.792 20 T HA 0.657 5.006 4.350 -0.001 0.000 0.280 20 T C -0.455 174.310 174.700 0.109 0.000 0.990 20 T CA -0.419 61.749 62.100 0.113 0.000 0.960 20 T CB 1.319 70.222 68.868 0.057 0.000 0.939 20 T HN 0.311 nan 8.240 nan 0.000 0.439 21 L N 3.489 124.787 121.223 0.125 0.000 2.476 21 L HA 0.437 4.776 4.340 -0.001 0.000 0.269 21 L C -0.189 176.606 176.870 -0.124 0.000 0.965 21 L CA -0.808 54.034 54.840 0.003 0.000 0.845 21 L CB 1.529 43.617 42.059 0.048 0.000 1.259 21 L HN 0.731 nan 8.230 nan 0.000 0.403 22 N N 3.133 121.735 118.700 -0.163 0.000 2.747 22 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 22 N C 0.815 176.252 175.510 -0.122 0.000 1.107 22 N CA 1.074 53.988 53.050 -0.227 0.000 0.707 22 N CB -0.673 37.603 38.487 -0.351 0.000 1.054 22 N HN 1.149 nan 8.380 nan 0.000 0.555 23 G N -1.549 107.211 108.800 -0.067 0.000 2.176 23 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.253 23 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.253 23 G C -0.109 174.787 174.900 -0.006 0.000 0.979 23 G CA 0.647 45.730 45.100 -0.028 0.000 0.641 23 G HN 0.336 nan 8.290 nan 0.000 0.530 24 L N -0.075 121.143 121.223 -0.008 0.000 2.323 24 L HA 0.793 5.132 4.340 -0.001 0.000 0.265 24 L C 0.162 177.191 176.870 0.265 0.000 1.012 24 L CA -0.734 54.153 54.840 0.078 0.000 0.820 24 L CB 1.986 44.007 42.059 -0.062 0.000 1.334 24 L HN 0.211 nan 8.230 nan 0.000 0.427 25 Q N 2.385 122.389 119.800 0.341 0.000 2.389 25 Q HA 0.712 5.051 4.340 -0.001 0.000 0.277 25 Q C -1.512 174.517 176.000 0.049 0.000 1.082 25 Q CA -0.722 55.222 55.803 0.234 0.000 0.810 25 Q CB 3.267 32.056 28.738 0.085 0.000 1.374 25 Q HN 0.500 nan 8.270 nan 0.000 0.422 26 I N -1.119 119.316 120.570 -0.225 0.000 2.465 26 I HA 0.512 4.681 4.170 -0.001 0.000 0.291 26 I C -0.750 175.192 176.117 -0.291 0.000 1.014 26 I CA -1.131 59.894 61.300 -0.458 0.000 1.093 26 I CB 1.659 39.172 38.000 -0.810 0.000 1.267 26 I HN 0.229 nan 8.210 nan 0.000 0.431 27 K N 6.609 126.860 120.400 -0.249 0.000 2.248 27 K HA 0.683 5.002 4.320 -0.001 0.000 0.281 27 K C -1.043 175.393 176.600 -0.274 0.000 1.054 27 K CA -0.340 55.816 56.287 -0.219 0.000 0.903 27 K CB 1.392 33.783 32.500 -0.182 0.000 1.077 27 K HN 0.508 nan 8.250 nan 0.000 0.474 28 L N 2.291 123.359 121.223 -0.257 0.000 2.333 28 L HA 0.410 4.749 4.340 -0.001 0.000 0.263 28 L C -0.476 176.288 176.870 -0.175 0.000 1.014 28 L CA -1.198 53.511 54.840 -0.220 0.000 0.820 28 L CB 1.750 43.667 42.059 -0.236 0.000 1.352 28 L HN 0.601 nan 8.230 nan 0.000 0.421 29 H N 0.857 119.949 119.070 0.037 0.000 2.652 29 H HA 0.183 4.738 4.556 -0.002 0.000 0.298 29 H C -0.391 175.006 175.328 0.114 0.000 1.076 29 H CA -0.309 55.770 56.048 0.052 0.000 1.360 29 H CB 0.917 30.677 29.762 -0.004 0.000 1.421 29 H HN 0.268 nan 8.280 nan 0.000 0.464 30 K N 3.226 123.746 120.400 0.199 0.000 2.322 30 K HA 0.231 4.550 4.320 -0.001 0.000 0.283 30 K C -0.749 175.831 176.600 -0.033 0.000 1.042 30 K CA -0.485 55.792 56.287 -0.016 0.000 0.958 30 K CB 0.600 33.063 32.500 -0.062 0.000 0.984 30 K HN 0.320 nan 8.250 nan 0.000 0.473 31 V N 5.077 124.929 119.914 -0.103 0.000 2.546 31 V HA 0.249 4.368 4.120 -0.001 0.000 0.284 31 V C -0.083 175.970 176.094 -0.067 0.000 1.050 31 V CA -0.576 61.688 62.300 -0.060 0.000 0.981 31 V CB 1.389 33.170 31.823 -0.070 0.000 0.990 31 V HN 0.586 nan 8.190 nan 0.000 0.474 32 V N 3.599 123.495 119.914 -0.030 0.000 3.001 32 V HA 0.926 5.046 4.120 -0.001 0.000 0.314 32 V C 0.762 176.851 176.094 -0.008 0.000 1.099 32 V CA 0.582 62.867 62.300 -0.025 0.000 0.989 32 V CB 1.699 33.515 31.823 -0.013 0.000 1.040 32 V HN 1.248 nan 8.190 nan 0.000 0.434 33 G N 2.587 111.381 108.800 -0.009 0.000 2.564 33 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.273 33 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.273 33 G C 0.704 175.610 174.900 0.011 0.000 1.242 33 G CA 0.826 45.927 45.100 0.001 0.000 0.951 33 G HN 0.761 nan 8.290 nan 0.000 0.564 34 E N 0.027 120.244 120.200 0.028 0.000 2.130 34 E HA -0.121 4.228 4.350 -0.001 0.000 0.196 34 E C 2.923 179.564 176.600 0.070 0.000 0.998 34 E CA 1.457 57.886 56.400 0.048 0.000 0.806 34 E CB -0.245 29.493 29.700 0.065 0.000 0.738 34 E HN 0.369 nan 8.360 nan 0.000 0.459 35 S N 0.545 116.298 115.700 0.087 0.000 2.370 35 S HA -0.206 4.264 4.470 -0.001 0.000 0.226 35 S C 1.846 176.442 174.600 -0.006 0.000 1.033 35 S CA 1.033 59.274 58.200 0.069 0.000 1.011 35 S CB -0.190 63.065 63.200 0.092 0.000 0.852 35 S HN 0.250 nan 8.310 nan 0.000 0.457 36 R N 1.153 121.646 120.500 -0.011 0.000 2.062 36 R HA -0.128 4.211 4.340 -0.001 0.000 0.231 36 R C 1.442 177.731 176.300 -0.019 0.000 1.136 36 R CA 1.852 57.934 56.100 -0.031 0.000 0.948 36 R CB -0.483 29.791 30.300 -0.044 0.000 0.845 36 R HN 0.250 nan 8.270 nan 0.000 0.430 37 D N 0.772 121.165 120.400 -0.012 0.000 2.158 37 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 37 D C 1.453 177.752 176.300 -0.001 0.000 0.995 37 D CA 1.433 55.427 54.000 -0.009 0.000 0.846 37 D CB -0.366 40.432 40.800 -0.002 0.000 0.941 37 D HN 0.318 nan 8.370 nan 0.000 0.456 38 D N 0.013 120.413 120.400 -0.001 0.000 2.097 38 D HA -0.043 4.596 4.640 -0.001 0.000 0.197 38 D C 2.310 178.608 176.300 -0.004 0.000 0.984 38 D CA 0.310 54.303 54.000 -0.012 0.000 0.826 38 D CB -0.335 40.440 40.800 -0.042 0.000 0.973 38 D HN 0.243 nan 8.370 nan 0.000 0.460 39 I N 0.560 121.124 120.570 -0.010 0.000 2.163 39 I HA -0.258 3.911 4.170 -0.001 0.000 0.243 39 I C 2.368 178.596 176.117 0.186 0.000 1.085 39 I CA 0.720 62.068 61.300 0.079 0.000 1.347 39 I CB -0.209 37.800 38.000 0.014 0.000 1.044 39 I HN -0.095 nan 8.210 nan 0.000 0.408 40 V N 1.038 120.995 119.914 0.072 0.000 2.287 40 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 40 V C 2.712 178.803 176.094 -0.004 0.000 1.053 40 V CA 2.149 64.461 62.300 0.020 0.000 1.027 40 V CB -1.057 30.757 31.823 -0.015 0.000 0.646 40 V HN 0.529 nan 8.190 nan 0.000 0.447 41 A N -0.649 122.176 122.820 0.008 0.000 1.972 41 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 41 A C 2.296 179.889 177.584 0.016 0.000 1.169 41 A CA 1.867 53.904 52.037 0.001 0.000 0.635 41 A CB -0.409 18.595 19.000 0.007 0.000 0.810 41 A HN 0.557 nan 8.150 nan 0.000 0.446 42 K N -1.250 119.195 120.400 0.074 0.000 2.057 42 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 42 K C 2.152 178.775 176.600 0.038 0.000 1.050 42 K CA 1.494 57.866 56.287 0.142 0.000 0.935 42 K CB -0.253 32.425 32.500 0.297 0.000 0.715 42 K HN 0.562 nan 8.250 nan 0.000 0.439 43 M N 1.319 120.819 119.600 -0.167 0.000 2.086 43 M HA -0.213 4.266 4.480 -0.001 0.000 0.261 43 M C 2.289 178.388 176.300 -0.334 0.000 1.067 43 M CA 1.603 56.500 55.300 -0.671 0.000 1.116 43 M CB -0.011 32.137 32.600 -0.753 0.000 1.348 43 M HN -0.032 nan 8.290 nan 0.000 0.407 44 K N 0.029 120.321 120.400 -0.180 0.000 2.063 44 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 44 K C 1.279 177.844 176.600 -0.058 0.000 1.048 44 K CA 2.139 58.362 56.287 -0.106 0.000 0.928 44 K CB -0.101 32.367 32.500 -0.054 0.000 0.713 44 K HN 0.341 nan 8.250 nan 0.000 0.442 45 D N 0.934 121.310 120.400 -0.040 0.000 2.077 45 D HA -0.185 4.455 4.640 -0.001 0.000 0.193 45 D C 1.938 178.230 176.300 -0.014 0.000 0.989 45 D CA 0.858 54.853 54.000 -0.007 0.000 0.831 45 D CB -0.416 40.392 40.800 0.012 0.000 0.979 45 D HN 0.132 nan 8.370 nan 0.000 0.449 46 L N 0.471 121.670 121.223 -0.040 0.000 2.051 46 L HA -0.214 4.125 4.340 -0.001 0.000 0.214 46 L C 1.933 178.789 176.870 -0.024 0.000 1.076 46 L CA 1.542 56.364 54.840 -0.029 0.000 0.758 46 L CB -0.369 41.653 42.059 -0.062 0.000 0.890 46 L HN 0.005 nan 8.230 nan 0.000 0.433 47 A N -1.450 121.329 122.820 -0.069 0.000 2.238 47 A HA 0.044 4.364 4.320 -0.001 0.000 0.208 47 A C 1.328 178.997 177.584 0.141 0.000 1.177 47 A CA -0.047 51.992 52.037 0.005 0.000 0.804 47 A CB -0.317 18.570 19.000 -0.188 0.000 0.823 47 A HN 0.555 nan 8.150 nan 0.000 0.482 48 M N -0.022 119.630 119.600 0.087 0.000 2.302 48 M HA -0.192 4.287 4.480 -0.001 0.000 0.200 48 M C -0.612 175.789 176.300 0.168 0.000 0.366 48 M CA 0.802 56.166 55.300 0.106 0.000 0.440 48 M CB -1.567 31.085 32.600 0.088 0.000 1.475 48 M HN 0.516 nan 8.290 nan 0.000 0.905 49 D N 1.695 122.194 120.400 0.165 0.000 2.274 49 D HA 0.240 4.880 4.640 -0.001 0.000 0.239 49 D C 0.324 176.716 176.300 0.153 0.000 1.104 49 D CA -0.338 53.804 54.000 0.238 0.000 0.840 49 D CB 0.809 41.700 40.800 0.152 0.000 1.100 49 D HN 0.400 nan 8.370 nan 0.000 0.477 50 D N 2.326 122.825 120.400 0.164 0.000 2.593 50 D HA -0.019 4.620 4.640 -0.001 0.000 0.241 50 D C -0.016 176.382 176.300 0.164 0.000 1.257 50 D CA -0.526 53.548 54.000 0.124 0.000 0.828 50 D CB -0.403 40.451 40.800 0.089 0.000 1.049 50 D HN 0.336 nan 8.370 nan 0.000 0.490 51 H N 2.034 121.164 119.070 0.100 0.000 2.848 51 H HA 0.112 4.667 4.556 -0.001 0.000 0.317 51 H C 1.193 176.584 175.328 0.105 0.000 1.046 51 H CA 0.092 56.206 56.048 0.111 0.000 1.470 51 H CB 1.142 30.989 29.762 0.142 0.000 1.483 51 H HN -0.211 nan 8.280 nan 0.000 0.548 52 K N 4.546 124.843 120.400 -0.172 0.000 2.585 52 K HA -0.073 4.246 4.320 -0.001 0.000 0.194 52 K C -0.228 176.323 176.600 -0.081 0.000 1.037 52 K CA 0.479 56.702 56.287 -0.106 0.000 0.964 52 K CB -0.053 32.404 32.500 -0.072 0.000 0.787 52 K HN 0.352 nan 8.250 nan 0.000 0.488 53 F N 1.279 121.041 119.950 -0.314 0.000 2.540 53 F HA 0.331 4.857 4.527 -0.001 0.000 0.317 53 F C -2.610 173.198 175.800 0.015 0.000 1.104 53 F CA -2.927 54.991 58.000 -0.136 0.000 0.913 53 F CB 1.815 40.732 39.000 -0.137 0.000 1.170 53 F HN -0.232 nan 8.300 nan 0.000 0.450 54 P HA 0.322 nan 4.420 nan 0.000 0.271 54 P C -1.691 175.671 177.300 0.103 0.000 1.216 54 P CA 0.060 63.083 63.100 -0.128 0.000 0.771 54 P CB 0.557 32.076 31.700 -0.302 0.000 0.864 55 R N 1.719 122.284 120.500 0.108 0.000 2.634 55 R HA 0.456 4.795 4.340 -0.001 0.000 0.263 55 R C -1.180 175.116 176.300 -0.006 0.000 1.060 55 R CA -1.004 55.169 56.100 0.122 0.000 0.898 55 R CB 0.432 30.852 30.300 0.200 0.000 1.253 55 R HN 0.113 nan 8.270 nan 0.000 0.461 56 L N 2.488 123.701 121.223 -0.017 0.000 2.514 56 L HA 0.201 4.540 4.340 -0.001 0.000 0.280 56 L C -1.494 175.247 176.870 -0.214 0.000 1.223 56 L CA -1.439 53.351 54.840 -0.083 0.000 0.864 56 L CB 0.259 42.314 42.059 -0.007 0.000 1.118 56 L HN 0.558 nan 8.230 nan 0.000 0.494 57 P HA 0.166 nan 4.420 nan 0.000 0.237 57 P C -0.181 176.967 177.300 -0.253 0.000 1.788 57 P CA 0.158 62.731 63.100 -0.878 0.000 1.061 57 P CB 0.318 31.432 31.700 -0.976 0.000 1.967 58 G N 2.358 111.161 108.800 0.004 0.000 2.576 58 G HA2 0.496 4.456 3.960 -0.001 0.000 0.290 58 G HA3 0.496 4.456 3.960 -0.001 0.000 0.290 58 G C -3.547 171.444 174.900 0.151 0.000 1.442 58 G CA -1.122 44.076 45.100 0.163 0.000 0.792 58 G HN -0.059 nan 8.290 nan 0.000 0.491 59 P HA 0.311 nan 4.420 nan 0.000 0.286 59 P C -0.963 176.362 177.300 0.042 0.000 1.261 59 P CA -0.580 62.559 63.100 0.064 0.000 0.821 59 P CB 1.713 33.436 31.700 0.038 0.000 1.013 60 N N 2.838 121.524 118.700 -0.024 0.000 2.417 60 N HA 0.340 5.079 4.740 -0.001 0.000 0.274 60 N C -2.287 173.163 175.510 -0.100 0.000 0.987 60 N CA -1.706 51.320 53.050 -0.040 0.000 0.912 60 N CB 0.976 39.433 38.487 -0.050 0.000 1.177 60 N HN 0.347 nan 8.380 nan 0.000 0.490 61 P HA 0.022 nan 4.420 nan 0.000 0.271 61 P C -0.612 176.631 177.300 -0.095 0.000 1.233 61 P CA -0.179 62.863 63.100 -0.097 0.000 0.789 61 P CB 0.985 32.660 31.700 -0.041 0.000 0.951 62 V N 0.789 120.655 119.914 -0.080 0.000 2.815 62 V HA 0.264 4.384 4.120 -0.001 0.000 0.314 62 V C 0.008 176.188 176.094 0.142 0.000 1.064 62 V CA -0.542 61.763 62.300 0.008 0.000 0.952 62 V CB 2.146 33.960 31.823 -0.016 0.000 1.020 62 V HN 0.561 nan 8.190 nan 0.000 0.439 63 S N 4.546 120.342 115.700 0.160 0.000 2.565 63 S HA 0.437 4.907 4.470 -0.001 0.000 0.276 63 S C -0.022 174.732 174.600 0.256 0.000 1.326 63 S CA -0.243 58.070 58.200 0.189 0.000 1.045 63 S CB 0.870 64.154 63.200 0.140 0.000 0.918 63 S HN 0.662 nan 8.310 nan 0.000 0.505 64 I N 2.098 122.818 120.570 0.251 0.000 2.752 64 I HA 0.050 4.219 4.170 -0.001 0.000 0.287 64 I C 0.326 176.471 176.117 0.047 0.000 1.188 64 I CA 0.479 61.863 61.300 0.140 0.000 1.427 64 I CB 0.351 38.404 38.000 0.087 0.000 1.365 64 I HN 0.679 nan 8.210 nan 0.000 0.585 65 E N 5.616 125.780 120.200 -0.061 0.000 2.339 65 E HA 0.376 4.725 4.350 -0.001 0.000 0.262 65 E C 0.307 176.653 176.600 -0.422 0.000 0.934 65 E CA -0.856 55.449 56.400 -0.158 0.000 0.802 65 E CB 1.487 31.127 29.700 -0.101 0.000 1.275 65 E HN 0.520 nan 8.360 nan 0.000 0.427 66 R N 1.014 121.172 120.500 -0.569 0.000 2.120 66 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 66 R C 2.147 178.028 176.300 -0.697 0.000 1.123 66 R CA 1.564 57.050 56.100 -1.023 0.000 0.975 66 R CB -0.232 29.680 30.300 -0.647 0.000 0.866 66 R HN 0.453 nan 8.270 nan 0.000 0.446 67 K N 0.695 120.886 120.400 -0.349 0.000 2.281 67 K HA -0.158 4.161 4.320 -0.001 0.000 0.203 67 K C 0.544 177.068 176.600 -0.126 0.000 1.046 67 K CA 1.879 58.054 56.287 -0.186 0.000 0.938 67 K CB 0.057 32.488 32.500 -0.115 0.000 0.737 67 K HN 0.066 nan 8.250 nan 0.000 0.458 68 D N -0.087 120.216 120.400 -0.162 0.000 2.349 68 D HA -0.006 4.633 4.640 -0.001 0.000 0.215 68 D C 1.343 177.645 176.300 0.004 0.000 1.016 68 D CA 0.247 54.162 54.000 -0.141 0.000 0.870 68 D CB 0.005 40.536 40.800 -0.449 0.000 0.917 68 D HN 0.153 nan 8.370 nan 0.000 0.524 69 F N 1.762 121.610 119.950 -0.170 0.000 2.171 69 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 69 F C 2.365 178.125 175.800 -0.066 0.000 1.090 69 F CA 0.370 58.296 58.000 -0.124 0.000 1.293 69 F CB -0.766 38.170 39.000 -0.107 0.000 1.013 69 F HN 0.043 nan 8.300 nan 0.000 0.486 70 E N 0.422 120.709 120.200 0.145 0.000 2.033 70 E HA -0.283 4.066 4.350 -0.001 0.000 0.199 70 E C 2.318 178.980 176.600 0.103 0.000 1.011 70 E CA 1.677 58.132 56.400 0.091 0.000 0.815 70 E CB -0.130 29.605 29.700 0.058 0.000 0.755 70 E HN 0.218 nan 8.360 nan 0.000 0.451 71 K N 0.257 120.715 120.400 0.097 0.000 2.089 71 K HA -0.195 4.125 4.320 -0.001 0.000 0.210 71 K C 2.141 178.880 176.600 0.232 0.000 1.048 71 K CA 1.435 57.815 56.287 0.154 0.000 0.926 71 K CB -0.146 32.453 32.500 0.165 0.000 0.714 71 K HN 0.149 nan 8.250 nan 0.000 0.448 72 L N 0.282 121.567 121.223 0.103 0.000 2.201 72 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 72 L C 2.288 179.322 176.870 0.272 0.000 1.105 72 L CA 1.195 56.075 54.840 0.066 0.000 0.775 72 L CB -0.262 41.723 42.059 -0.124 0.000 0.913 72 L HN 0.132 nan 8.230 nan 0.000 0.440 73 K N -0.258 120.285 120.400 0.239 0.000 2.228 73 K HA -0.095 4.224 4.320 -0.001 0.000 0.202 73 K C 2.102 178.816 176.600 0.190 0.000 1.051 73 K CA 0.849 57.282 56.287 0.243 0.000 0.960 73 K CB 0.107 32.681 32.500 0.123 0.000 0.743 73 K HN 0.400 nan 8.250 nan 0.000 0.458 74 Q N 0.006 119.907 119.800 0.168 0.000 2.212 74 Q HA 0.034 4.373 4.340 -0.001 0.000 0.199 74 Q C 0.466 176.542 176.000 0.128 0.000 0.950 74 Q CA 0.583 56.463 55.803 0.127 0.000 0.863 74 Q CB 0.234 29.038 28.738 0.109 0.000 0.944 74 Q HN 0.236 nan 8.270 nan 0.000 0.465 75 N N 0.663 119.482 118.700 0.199 0.000 2.563 75 N HA 0.276 5.015 4.740 -0.001 0.000 0.288 75 N C -0.776 174.750 175.510 0.027 0.000 1.246 75 N CA -0.497 52.600 53.050 0.078 0.000 0.946 75 N CB 1.101 39.588 38.487 0.001 0.000 1.213 75 N HN -0.079 nan 8.380 nan 0.000 0.578 76 K N 0.766 121.057 120.400 -0.182 0.000 2.172 76 K HA 0.392 4.712 4.320 -0.001 0.000 0.276 76 K C -1.247 175.107 176.600 -0.410 0.000 1.013 76 K CA -0.125 56.054 56.287 -0.180 0.000 0.913 76 K CB 0.694 33.102 32.500 -0.153 0.000 1.055 76 K HN 0.450 nan 8.250 nan 0.000 0.461 77 Y N -0.268 119.972 120.300 -0.100 0.000 2.544 77 Y HA 0.263 4.813 4.550 -0.001 0.000 0.342 77 Y C -0.319 175.507 175.900 -0.123 0.000 1.062 77 Y CA -1.234 56.806 58.100 -0.100 0.000 1.023 77 Y CB 1.628 40.056 38.460 -0.054 0.000 1.308 77 Y HN 0.255 nan 8.280 nan 0.000 0.457 78 V N 0.289 120.244 119.914 0.068 0.000 2.850 78 V HA 0.876 4.996 4.120 -0.001 0.000 0.315 78 V C -0.824 175.420 176.094 0.250 0.000 1.064 78 V CA -0.942 61.408 62.300 0.084 0.000 0.979 78 V CB 1.597 33.427 31.823 0.011 0.000 1.039 78 V HN 0.581 nan 8.190 nan 0.000 0.452 79 V N 1.667 121.764 119.914 0.305 0.000 2.789 79 V HA 0.875 4.994 4.120 -0.001 0.000 0.311 79 V C -0.372 175.882 176.094 0.266 0.000 1.073 79 V CA 0.258 62.744 62.300 0.309 0.000 0.921 79 V CB 2.225 34.127 31.823 0.131 0.000 1.009 79 V HN 1.280 nan 8.190 nan 0.000 0.426 80 S N 2.750 118.517 115.700 0.112 0.000 2.607 80 S HA 0.489 4.958 4.470 -0.001 0.000 0.273 80 S C -1.183 173.335 174.600 -0.136 0.000 1.148 80 S CA -0.686 57.430 58.200 -0.140 0.000 0.833 80 S CB 1.666 64.388 63.200 -0.797 0.000 1.130 80 S HN 1.056 nan 8.310 nan 0.000 0.470 81 E N 1.903 121.996 120.200 -0.178 0.000 2.442 81 E HA 0.011 4.360 4.350 -0.001 0.000 0.262 81 E C -0.585 175.916 176.600 -0.165 0.000 1.004 81 E CA 0.014 56.319 56.400 -0.159 0.000 0.928 81 E CB 0.275 29.870 29.700 -0.175 0.000 0.937 81 E HN 0.461 nan 8.360 nan 0.000 0.446 82 K N 3.011 123.349 120.400 -0.103 0.000 2.257 82 K HA 0.135 4.454 4.320 -0.001 0.000 0.270 82 K C -0.826 175.731 176.600 -0.070 0.000 1.098 82 K CA -0.339 55.886 56.287 -0.103 0.000 0.943 82 K CB 0.251 32.722 32.500 -0.048 0.000 1.316 82 K HN 0.455 nan 8.250 nan 0.000 0.447 83 T N 2.743 117.237 114.554 -0.101 0.000 2.934 83 T HA -0.045 4.304 4.350 -0.001 0.000 0.306 83 T C -0.131 174.574 174.700 0.007 0.000 1.042 83 T CA -0.007 62.056 62.100 -0.062 0.000 1.145 83 T CB 0.482 69.271 68.868 -0.131 0.000 0.982 83 T HN 0.437 nan 8.240 nan 0.000 0.544 84 D N 1.593 122.025 120.400 0.053 0.000 2.373 84 D HA 0.591 5.230 4.640 -0.001 0.000 0.227 84 D C 0.356 176.675 176.300 0.032 0.000 1.091 84 D CA 0.172 54.201 54.000 0.049 0.000 0.840 84 D CB 0.851 41.697 40.800 0.076 0.000 1.060 84 D HN 0.762 nan 8.370 nan 0.000 0.502 85 G N 1.982 110.789 108.800 0.011 0.000 2.529 85 G HA2 0.393 4.352 3.960 -0.001 0.000 0.238 85 G HA3 0.393 4.352 3.960 -0.001 0.000 0.238 85 G C -1.264 173.626 174.900 -0.017 0.000 1.207 85 G CA -0.580 44.526 45.100 0.011 0.000 0.928 85 G HN 0.369 nan 8.290 nan 0.000 0.495 86 I N 0.616 121.164 120.570 -0.037 0.000 2.433 86 I HA 0.508 4.677 4.170 -0.001 0.000 0.292 86 I C 0.124 176.071 176.117 -0.283 0.000 1.001 86 I CA -0.899 60.280 61.300 -0.201 0.000 1.119 86 I CB 2.094 39.900 38.000 -0.324 0.000 1.289 86 I HN 0.393 nan 8.210 nan 0.000 0.438 87 R N 5.109 125.451 120.500 -0.264 0.000 2.484 87 R HA 0.330 4.669 4.340 -0.001 0.000 0.293 87 R C -1.885 174.217 176.300 -0.328 0.000 1.023 87 R CA 0.691 56.697 56.100 -0.158 0.000 1.037 87 R CB -0.081 30.192 30.300 -0.045 0.000 0.951 87 R HN 0.371 nan 8.270 nan 0.000 0.418 88 F N 3.792 123.777 119.950 0.059 0.000 2.578 88 F HA 0.387 4.913 4.527 -0.001 0.000 0.311 88 F C -0.263 175.661 175.800 0.207 0.000 1.094 88 F CA -1.119 56.999 58.000 0.195 0.000 0.923 88 F CB 1.735 40.973 39.000 0.397 0.000 1.230 88 F HN 0.365 nan 8.300 nan 0.000 0.450 89 M N 4.523 124.341 119.600 0.363 0.000 2.120 89 M HA 0.375 4.854 4.480 -0.001 0.000 0.354 89 M C -0.586 175.812 176.300 0.163 0.000 1.287 89 M CA -0.117 55.309 55.300 0.210 0.000 1.103 89 M CB 0.620 33.273 32.600 0.089 0.000 1.623 89 M HN 0.605 nan 8.290 nan 0.000 0.471 90 M N 5.020 124.662 119.600 0.069 0.000 2.180 90 M HA 0.408 4.887 4.480 -0.001 0.000 0.358 90 M C -1.821 174.361 176.300 -0.197 0.000 1.233 90 M CA -0.177 54.989 55.300 -0.222 0.000 1.114 90 M CB 0.589 32.919 32.600 -0.450 0.000 1.594 90 M HN 0.653 nan 8.290 nan 0.000 0.467 91 F N 6.655 126.282 119.950 -0.538 0.000 2.659 91 F HA 0.505 5.032 4.527 -0.001 0.000 0.342 91 F C -2.172 173.331 175.800 -0.494 0.000 1.168 91 F CA -1.661 56.102 58.000 -0.394 0.000 1.003 91 F CB 0.722 39.594 39.000 -0.213 0.000 1.267 91 F HN 0.439 nan 8.300 nan 0.000 0.463 92 F N 4.068 123.864 119.950 -0.257 0.000 2.394 92 F HA 0.664 5.190 4.527 -0.001 0.000 0.340 92 F C 0.788 176.334 175.800 -0.424 0.000 1.105 92 F CA -0.198 57.559 58.000 -0.405 0.000 1.124 92 F CB 1.732 40.311 39.000 -0.701 0.000 1.145 92 F HN 0.535 nan 8.300 nan 0.000 0.505 93 T N 2.092 116.560 114.554 -0.143 0.000 2.649 93 T HA 0.531 4.880 4.350 -0.001 0.000 0.305 93 T C -1.549 173.138 174.700 -0.020 0.000 1.409 93 T CA -0.898 61.083 62.100 -0.198 0.000 1.021 93 T CB 1.207 69.628 68.868 -0.744 0.000 1.726 93 T HN 0.597 nan 8.240 nan 0.000 0.475 94 R N 1.085 121.517 120.500 -0.113 0.000 2.532 94 R HA 0.657 4.996 4.340 -0.001 0.000 0.297 94 R C -1.202 174.970 176.300 -0.213 0.000 0.984 94 R CA -0.759 55.253 56.100 -0.147 0.000 0.884 94 R CB 1.952 32.173 30.300 -0.131 0.000 1.182 94 R HN 0.526 nan 8.270 nan 0.000 0.442 95 V N 0.330 120.090 119.914 -0.257 0.000 2.604 95 V HA 0.569 4.689 4.120 -0.001 0.000 0.305 95 V C -0.222 175.679 176.094 -0.322 0.000 1.043 95 V CA -0.949 61.080 62.300 -0.452 0.000 0.888 95 V CB 1.136 32.565 31.823 -0.658 0.000 0.995 95 V HN 0.774 nan 8.190 nan 0.000 0.429 96 F N 3.158 123.095 119.950 -0.022 0.000 2.943 96 F HA -0.060 4.466 4.527 -0.001 0.000 0.258 96 F C 1.707 177.436 175.800 -0.119 0.000 0.995 96 F CA 1.412 59.407 58.000 -0.009 0.000 0.896 96 F CB -1.850 37.193 39.000 0.072 0.000 0.821 96 F HN 1.599 nan 8.300 nan 0.000 0.828 97 G N -1.898 106.815 108.800 -0.145 0.000 2.322 97 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.264 97 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.264 97 G C 0.237 174.677 174.900 -0.766 0.000 0.992 97 G CA 0.364 45.206 45.100 -0.430 0.000 0.624 97 G HN 0.474 nan 8.290 nan 0.000 0.543 98 F N 1.789 121.693 119.950 -0.076 0.000 2.394 98 F HA 0.505 5.032 4.527 -0.000 0.000 0.340 98 F C 1.071 176.738 175.800 -0.222 0.000 1.105 98 F CA -0.671 57.247 58.000 -0.138 0.000 1.124 98 F CB 1.126 40.068 39.000 -0.098 0.000 1.145 98 F HN -0.105 nan 8.300 nan 0.000 0.505 99 K N 2.727 122.994 120.400 -0.221 0.000 2.378 99 K HA 0.366 4.685 4.320 -0.001 0.000 0.288 99 K C -0.852 175.529 176.600 -0.365 0.000 1.057 99 K CA -0.176 55.780 56.287 -0.551 0.000 0.971 99 K CB 0.857 32.611 32.500 -1.242 0.000 0.975 99 K HN 0.330 nan 8.250 nan 0.000 0.475 100 V N 3.925 123.749 119.914 -0.151 0.000 2.487 100 V HA 0.127 4.247 4.120 -0.001 0.000 0.298 100 V C -0.781 175.331 176.094 0.031 0.000 1.028 100 V CA -0.930 61.325 62.300 -0.075 0.000 0.860 100 V CB 1.721 33.451 31.823 -0.155 0.000 0.991 100 V HN 0.941 nan 8.190 nan 0.000 0.427 101 C N 6.579 125.901 119.300 0.038 0.000 2.239 101 C HA 0.753 5.212 4.460 -0.001 0.000 0.325 101 C C 0.789 175.614 174.990 -0.276 0.000 1.231 101 C CA -0.259 58.655 59.018 -0.173 0.000 1.652 101 C CB -0.477 27.255 27.740 -0.014 0.000 2.284 101 C HN 1.009 nan 8.230 nan 0.000 0.499 102 T N 4.634 118.970 114.554 -0.364 0.000 2.943 102 T HA 0.701 5.050 4.350 -0.001 0.000 0.284 102 T C -0.320 174.228 174.700 -0.253 0.000 1.015 102 T CA -0.674 61.284 62.100 -0.237 0.000 1.042 102 T CB 1.342 70.118 68.868 -0.154 0.000 1.055 102 T HN 0.881 nan 8.240 nan 0.000 0.500 103 I N -0.618 119.845 120.570 -0.179 0.000 2.465 103 I HA 0.724 4.894 4.170 -0.001 0.000 0.291 103 I C -1.273 174.897 176.117 0.089 0.000 1.014 103 I CA -1.524 59.673 61.300 -0.170 0.000 1.093 103 I CB 1.603 39.270 38.000 -0.556 0.000 1.267 103 I HN 0.601 nan 8.210 nan 0.000 0.431 104 I N 4.776 125.535 120.570 0.315 0.000 2.545 104 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 104 I C -0.705 175.723 176.117 0.519 0.000 1.040 104 I CA -0.584 60.928 61.300 0.353 0.000 1.068 104 I CB 2.110 40.211 38.000 0.168 0.000 1.251 104 I HN 0.713 nan 8.210 nan 0.000 0.424 105 D N 4.829 125.487 120.400 0.430 0.000 2.466 105 D HA 0.272 4.911 4.640 -0.001 0.000 0.262 105 D C 0.849 177.195 176.300 0.076 0.000 1.177 105 D CA -0.499 53.588 54.000 0.144 0.000 1.035 105 D CB 0.828 41.644 40.800 0.026 0.000 1.105 105 D HN 0.364 nan 8.370 nan 0.000 0.551 106 R N -0.428 120.077 120.500 0.009 0.000 2.127 106 R HA -0.041 4.298 4.340 -0.001 0.000 0.238 106 R C 1.586 177.924 176.300 0.062 0.000 1.134 106 R CA 1.487 57.608 56.100 0.035 0.000 0.975 106 R CB -0.420 29.890 30.300 0.018 0.000 0.865 106 R HN 0.560 nan 8.270 nan 0.000 0.447 107 A N 0.355 123.209 122.820 0.057 0.000 2.278 107 A HA 0.134 4.453 4.320 -0.001 0.000 0.212 107 A C 0.314 177.922 177.584 0.041 0.000 1.213 107 A CA -0.001 52.075 52.037 0.066 0.000 0.840 107 A CB 0.204 19.239 19.000 0.058 0.000 0.866 107 A HN 0.224 nan 8.150 nan 0.000 0.489 108 M N -0.867 118.759 119.600 0.042 0.000 2.790 108 M HA -0.112 4.368 4.480 -0.001 0.000 0.218 108 M C -0.288 176.010 176.300 -0.002 0.000 0.488 108 M CA 0.801 56.112 55.300 0.018 0.000 0.710 108 M CB -3.361 29.227 32.600 -0.022 0.000 2.629 108 M HN 0.236 nan 8.290 nan 0.000 0.650 109 T N 0.939 115.501 114.554 0.012 0.000 2.743 109 T HA 0.585 4.935 4.350 -0.001 0.000 0.293 109 T C 0.635 175.239 174.700 -0.160 0.000 0.945 109 T CA -0.446 61.601 62.100 -0.087 0.000 1.030 109 T CB 1.650 70.489 68.868 -0.049 0.000 0.912 109 T HN 0.173 nan 8.240 nan 0.000 0.483 110 V N 5.077 124.827 119.914 -0.273 0.000 2.427 110 V HA 0.493 4.612 4.120 -0.001 0.000 0.286 110 V C -0.897 174.943 176.094 -0.422 0.000 1.034 110 V CA -0.768 61.409 62.300 -0.205 0.000 0.893 110 V CB 0.479 32.240 31.823 -0.103 0.000 0.982 110 V HN 0.772 nan 8.190 nan 0.000 0.452 111 Y N 3.377 123.660 120.300 -0.029 0.000 2.536 111 Y HA 0.619 5.168 4.550 -0.001 0.000 0.347 111 Y C -0.281 175.551 175.900 -0.113 0.000 1.000 111 Y CA -1.370 56.692 58.100 -0.064 0.000 1.051 111 Y CB 1.364 39.759 38.460 -0.109 0.000 1.259 111 Y HN 0.277 nan 8.280 nan 0.000 0.468 112 L N 3.051 124.312 121.223 0.064 0.000 2.371 112 L HA 0.337 4.676 4.340 -0.001 0.000 0.272 112 L C -0.544 176.279 176.870 -0.078 0.000 1.124 112 L CA -0.399 54.425 54.840 -0.025 0.000 0.816 112 L CB 0.806 42.860 42.059 -0.008 0.000 1.129 112 L HN 0.548 nan 8.230 nan 0.000 0.448 113 L N 6.695 127.820 121.223 -0.163 0.000 2.442 113 L HA 0.562 4.901 4.340 -0.001 0.000 0.261 113 L C -2.474 174.211 176.870 -0.308 0.000 1.000 113 L CA -1.057 53.615 54.840 -0.280 0.000 0.882 113 L CB 1.819 43.680 42.059 -0.330 0.000 1.207 113 L HN 0.363 nan 8.230 nan 0.000 0.443 114 P HA 0.356 nan 4.420 nan 0.000 0.297 114 P C -1.314 175.832 177.300 -0.257 0.000 1.319 114 P CA -0.204 62.806 63.100 -0.150 0.000 0.810 114 P CB 0.927 32.590 31.700 -0.062 0.000 0.947 115 F N 1.898 121.931 119.950 0.138 0.000 2.469 115 F HA 0.408 4.934 4.527 -0.001 0.000 0.332 115 F C 1.978 177.916 175.800 0.230 0.000 1.103 115 F CA -0.737 57.396 58.000 0.221 0.000 0.979 115 F CB 1.936 41.131 39.000 0.325 0.000 1.137 115 F HN 0.271 nan 8.300 nan 0.000 0.463 116 K N 1.417 122.032 120.400 0.358 0.000 1.978 116 K HA -0.156 4.163 4.320 -0.001 0.000 0.214 116 K C 0.622 177.403 176.600 0.302 0.000 1.049 116 K CA 1.776 58.212 56.287 0.248 0.000 0.939 116 K CB -0.078 32.519 32.500 0.163 0.000 0.721 116 K HN 0.538 nan 8.250 nan 0.000 0.441 117 N N 1.696 120.629 118.700 0.389 0.000 2.484 117 N HA 0.058 4.798 4.740 -0.001 0.000 0.245 117 N C -0.564 175.253 175.510 0.512 0.000 1.184 117 N CA 0.202 53.478 53.050 0.376 0.000 0.884 117 N CB 0.081 38.708 38.487 0.233 0.000 1.182 117 N HN 0.191 nan 8.380 nan 0.000 0.493 118 I N 1.829 122.611 120.570 0.354 0.000 2.471 118 I HA 0.166 4.336 4.170 -0.001 0.000 0.286 118 I C -1.837 174.331 176.117 0.085 0.000 1.079 118 I CA -2.147 59.161 61.300 0.014 0.000 1.398 118 I CB 0.043 38.004 38.000 -0.064 0.000 1.403 118 I HN -0.224 nan 8.210 nan 0.000 0.530 119 P HA 0.102 nan 4.420 nan 0.000 0.268 119 P C 0.742 178.034 177.300 -0.013 0.000 1.204 119 P CA -0.279 62.804 63.100 -0.028 0.000 0.768 119 P CB 0.395 32.039 31.700 -0.094 0.000 0.842 120 R N 2.402 122.975 120.500 0.122 0.000 2.241 120 R HA -0.106 4.234 4.340 -0.001 0.000 0.224 120 R C 1.002 177.361 176.300 0.100 0.000 1.101 120 R CA 1.464 57.713 56.100 0.247 0.000 0.995 120 R CB -1.334 29.056 30.300 0.150 0.000 0.870 120 R HN 0.262 nan 8.270 nan 0.000 0.463 121 V N 0.833 120.721 119.914 -0.042 0.000 2.343 121 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 121 V C 2.553 178.525 176.094 -0.205 0.000 1.051 121 V CA 1.222 63.468 62.300 -0.090 0.000 1.036 121 V CB -0.748 31.017 31.823 -0.097 0.000 0.654 121 V HN 0.193 nan 8.190 nan 0.000 0.451 122 L N -0.536 120.432 121.223 -0.425 0.000 2.089 122 L HA -0.175 4.165 4.340 -0.001 0.000 0.213 122 L C 2.487 178.937 176.870 -0.700 0.000 1.079 122 L CA 2.227 56.626 54.840 -0.735 0.000 0.758 122 L CB -1.305 39.974 42.059 -1.301 0.000 0.891 122 L HN 0.354 nan 8.230 nan 0.000 0.433 123 F N 0.000 119.847 119.950 -0.173 0.000 2.771 123 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 123 F C 2.488 178.244 175.800 -0.074 0.000 1.177 123 F CA 0.305 58.247 58.000 -0.097 0.000 1.450 123 F CB -0.683 38.266 39.000 -0.084 0.000 1.114 123 F HN 0.227 nan 8.300 nan 0.000 0.587 124 Q N 0.129 119.927 119.800 -0.003 0.000 2.369 124 Q HA 0.183 4.523 4.340 -0.001 0.000 0.206 124 Q C 0.724 176.738 176.000 0.024 0.000 0.963 124 Q CA 0.737 56.547 55.803 0.012 0.000 0.894 124 Q CB 0.128 28.862 28.738 -0.006 0.000 0.965 124 Q HN 0.364 nan 8.270 nan 0.000 0.475 125 G N 0.172 108.976 108.800 0.006 0.000 2.362 125 G HA2 0.039 3.999 3.960 -0.001 0.000 0.189 125 G HA3 0.039 3.999 3.960 -0.001 0.000 0.189 125 G C -1.070 173.844 174.900 0.023 0.000 1.374 125 G CA -0.846 44.306 45.100 0.087 0.000 1.140 125 G HN -0.031 nan 8.290 nan 0.000 0.611 126 S N 1.327 117.030 115.700 0.005 0.000 2.561 126 S HA 0.739 5.208 4.470 -0.001 0.000 0.303 126 S C -0.005 174.546 174.600 -0.082 0.000 1.110 126 S CA -0.625 57.478 58.200 -0.163 0.000 1.034 126 S CB 1.499 64.354 63.200 -0.575 0.000 1.010 126 S HN 0.586 nan 8.310 nan 0.000 0.482 127 I N 4.308 124.862 120.570 -0.028 0.000 2.437 127 I HA 0.411 4.580 4.170 -0.001 0.000 0.279 127 I C -1.391 174.917 176.117 0.318 0.000 1.028 127 I CA -0.373 60.950 61.300 0.038 0.000 1.142 127 I CB 0.677 38.645 38.000 -0.053 0.000 1.266 127 I HN 0.409 nan 8.210 nan 0.000 0.461 128 F N 3.097 123.077 119.950 0.049 0.000 2.492 128 F HA 0.484 5.011 4.527 -0.001 0.000 0.327 128 F C 0.269 176.094 175.800 0.040 0.000 1.079 128 F CA -1.486 56.534 58.000 0.034 0.000 0.967 128 F CB 1.292 40.314 39.000 0.036 0.000 1.169 128 F HN 0.299 nan 8.300 nan 0.000 0.472 129 D N 0.025 120.556 120.400 0.218 0.000 2.185 129 D HA 0.672 5.311 4.640 -0.001 0.000 0.247 129 D C 0.032 176.214 176.300 -0.197 0.000 1.027 129 D CA 0.100 54.159 54.000 0.098 0.000 0.861 129 D CB 1.965 42.869 40.800 0.173 0.000 1.202 129 D HN 0.750 nan 8.370 nan 0.000 0.453 130 G N 1.655 110.173 108.800 -0.470 0.000 2.494 130 G HA2 0.432 4.391 3.960 -0.001 0.000 0.308 130 G HA3 0.432 4.391 3.960 -0.001 0.000 0.308 130 G C -1.534 172.724 174.900 -1.070 0.000 1.263 130 G CA -0.593 43.794 45.100 -1.189 0.000 0.840 130 G HN 0.399 nan 8.290 nan 0.000 0.479 131 E N -0.108 119.481 120.200 -1.019 0.000 2.241 131 E HA 0.526 4.875 4.350 -0.001 0.000 0.263 131 E C -0.890 175.266 176.600 -0.740 0.000 0.882 131 E CA -0.703 55.380 56.400 -0.529 0.000 0.769 131 E CB 1.614 31.285 29.700 -0.048 0.000 1.185 131 E HN 0.504 nan 8.360 nan 0.000 0.415 132 L N 5.793 126.813 121.223 -0.337 0.000 2.331 132 L HA 0.587 4.926 4.340 -0.001 0.000 0.278 132 L C -0.599 176.327 176.870 0.093 0.000 1.106 132 L CA -0.058 54.764 54.840 -0.031 0.000 0.824 132 L CB -0.205 42.114 42.059 0.433 0.000 1.142 132 L HN 0.987 nan 8.230 nan 0.000 0.443 133 C N 3.349 122.740 119.300 0.151 0.000 3.316 133 C HA 0.744 5.203 4.460 -0.001 0.000 0.360 133 C C -0.593 174.450 174.990 0.088 0.000 1.560 133 C CA -0.803 58.288 59.018 0.121 0.000 1.229 133 C CB 1.496 29.287 27.740 0.085 0.000 1.823 133 C HN 0.519 nan 8.230 nan 0.000 0.440 134 V N 1.824 121.742 119.914 0.007 0.000 2.513 134 V HA 0.444 4.563 4.120 -0.001 0.000 0.299 134 V C -0.612 175.496 176.094 0.022 0.000 1.035 134 V CA 0.319 62.522 62.300 -0.163 0.000 0.889 134 V CB 1.569 33.198 31.823 -0.323 0.000 0.988 134 V HN 0.963 nan 8.190 nan 0.000 0.440 135 D N 3.863 124.240 120.400 -0.039 0.000 2.339 135 D HA 0.242 4.881 4.640 -0.001 0.000 0.241 135 D C 1.090 177.318 176.300 -0.119 0.000 1.183 135 D CA -0.015 53.906 54.000 -0.133 0.000 0.859 135 D CB 1.225 41.959 40.800 -0.111 0.000 1.067 135 D HN 0.458 nan 8.370 nan 0.000 0.484 136 I N 3.280 123.768 120.570 -0.137 0.000 2.264 136 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 136 I C 2.228 178.286 176.117 -0.097 0.000 1.111 136 I CA 0.641 61.881 61.300 -0.101 0.000 1.382 136 I CB 0.110 38.015 38.000 -0.158 0.000 1.060 136 I HN 0.338 nan 8.210 nan 0.000 0.418 137 V N 0.152 119.992 119.914 -0.122 0.000 2.453 137 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 137 V C 2.107 178.165 176.094 -0.059 0.000 1.048 137 V CA 1.743 63.990 62.300 -0.088 0.000 1.049 137 V CB -0.441 31.323 31.823 -0.099 0.000 0.672 137 V HN 0.422 nan 8.190 nan 0.000 0.457 138 E N -0.927 119.236 120.200 -0.060 0.000 2.460 138 E HA 0.075 4.424 4.350 -0.001 0.000 0.200 138 E C 0.285 176.874 176.600 -0.019 0.000 1.011 138 E CA -0.157 56.225 56.400 -0.030 0.000 0.912 138 E CB 0.398 30.086 29.700 -0.019 0.000 0.953 138 E HN 0.428 nan 8.360 nan 0.000 0.494 139 K N 1.011 121.389 120.400 -0.036 0.000 3.071 139 K HA -0.202 4.118 4.320 -0.001 0.000 0.265 139 K C -0.834 175.758 176.600 -0.013 0.000 1.060 139 K CA 0.796 57.061 56.287 -0.035 0.000 0.767 139 K CB -1.014 31.475 32.500 -0.017 0.000 1.241 139 K HN 0.020 nan 8.250 nan 0.000 0.486 140 K N -0.512 119.885 120.400 -0.006 0.000 2.444 140 K HA 0.503 4.822 4.320 -0.001 0.000 0.252 140 K C -0.390 176.249 176.600 0.065 0.000 0.993 140 K CA -1.076 55.262 56.287 0.085 0.000 0.847 140 K CB 1.036 33.608 32.500 0.120 0.000 1.340 140 K HN -0.147 nan 8.250 nan 0.000 0.446 141 F N 1.104 121.098 119.950 0.072 0.000 2.410 141 F HA 0.418 4.944 4.527 -0.001 0.000 0.334 141 F C 0.591 176.482 175.800 0.151 0.000 1.134 141 F CA 0.020 58.081 58.000 0.103 0.000 1.227 141 F CB 1.127 40.177 39.000 0.084 0.000 1.194 141 F HN 0.492 nan 8.300 nan 0.000 0.571 142 A N 2.554 125.598 122.820 0.373 0.000 2.435 142 A HA 0.713 5.032 4.320 -0.001 0.000 0.304 142 A C -1.953 175.837 177.584 0.343 0.000 1.064 142 A CA -0.511 51.736 52.037 0.351 0.000 0.727 142 A CB 0.940 20.158 19.000 0.364 0.000 1.284 142 A HN 0.564 nan 8.150 nan 0.000 0.415 143 F N 2.292 122.381 119.950 0.230 0.000 2.403 143 F HA 0.533 5.059 4.527 -0.001 0.000 0.355 143 F C -0.527 175.324 175.800 0.084 0.000 1.119 143 F CA -0.492 57.608 58.000 0.166 0.000 1.007 143 F CB 1.702 40.816 39.000 0.189 0.000 1.194 143 F HN 0.295 nan 8.300 nan 0.000 0.443 144 V N 7.550 127.419 119.914 -0.076 0.000 2.333 144 V HA 0.268 4.388 4.120 -0.001 0.000 0.274 144 V C -0.023 176.086 176.094 0.025 0.000 1.028 144 V CA -0.624 61.672 62.300 -0.006 0.000 0.851 144 V CB 1.132 32.872 31.823 -0.137 0.000 1.000 144 V HN 0.518 nan 8.190 nan 0.000 0.456 145 L N 5.696 127.017 121.223 0.163 0.000 2.281 145 L HA 0.349 4.689 4.340 -0.001 0.000 0.285 145 L C 0.660 177.763 176.870 0.389 0.000 1.074 145 L CA -0.168 54.778 54.840 0.176 0.000 0.817 145 L CB 0.602 42.733 42.059 0.120 0.000 1.168 145 L HN 0.520 nan 8.230 nan 0.000 0.434 146 F N 0.039 120.170 119.950 0.302 0.000 2.387 146 F HA 0.212 4.738 4.527 -0.001 0.000 0.294 146 F C 0.785 177.006 175.800 0.701 0.000 1.093 146 F CA -0.023 58.297 58.000 0.533 0.000 1.420 146 F CB -0.179 39.102 39.000 0.468 0.000 1.086 146 F HN 0.459 nan 8.300 nan 0.000 0.531 147 D N -1.938 118.690 120.400 0.379 0.000 2.798 147 D HA 0.526 5.165 4.640 -0.001 0.000 0.265 147 D C -1.570 174.687 176.300 -0.073 0.000 1.223 147 D CA -0.397 53.674 54.000 0.119 0.000 0.743 147 D CB 1.301 42.302 40.800 0.335 0.000 1.276 147 D HN 0.038 nan 8.370 nan 0.000 0.421 148 A N 0.693 123.444 122.820 -0.114 0.000 2.374 148 A HA 0.680 4.999 4.320 -0.001 0.000 0.317 148 A C 0.149 177.799 177.584 0.109 0.000 1.094 148 A CA -0.429 51.597 52.037 -0.018 0.000 0.765 148 A CB 1.696 20.583 19.000 -0.189 0.000 1.268 148 A HN 0.311 nan 8.150 nan 0.000 0.438 149 V N 1.157 121.180 119.914 0.182 0.000 3.013 149 V HA 0.165 4.284 4.120 -0.001 0.000 0.238 149 V C 0.144 176.321 176.094 0.138 0.000 1.161 149 V CA 0.626 63.022 62.300 0.160 0.000 1.170 149 V CB 0.479 32.401 31.823 0.165 0.000 0.917 149 V HN 0.571 nan 8.190 nan 0.000 0.478 150 V N 0.759 120.761 119.914 0.147 0.000 2.638 150 V HA 0.578 4.697 4.120 -0.001 0.000 0.306 150 V C -1.024 175.163 176.094 0.156 0.000 1.052 150 V CA -0.514 61.854 62.300 0.112 0.000 0.885 150 V CB 2.304 34.166 31.823 0.066 0.000 0.999 150 V HN 0.050 nan 8.190 nan 0.000 0.424 151 V N 2.808 122.799 119.914 0.129 0.000 2.483 151 V HA 0.404 4.524 4.120 -0.001 0.000 0.297 151 V C 0.491 176.602 176.094 0.029 0.000 1.027 151 V CA -0.471 61.911 62.300 0.137 0.000 0.855 151 V CB 1.614 33.531 31.823 0.158 0.000 0.995 151 V HN 1.050 nan 8.190 nan 0.000 0.424 152 S N 3.858 119.532 115.700 -0.043 0.000 3.549 152 S HA -0.222 4.247 4.470 -0.001 0.000 0.366 152 S C 1.477 176.066 174.600 -0.018 0.000 1.012 152 S CA 1.529 59.692 58.200 -0.062 0.000 1.141 152 S CB -1.288 61.871 63.200 -0.069 0.000 0.910 152 S HN 2.186 nan 8.310 nan 0.000 0.471 153 G N -1.962 106.841 108.800 0.004 0.000 2.225 153 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.254 153 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.254 153 G C 0.100 175.017 174.900 0.028 0.000 0.988 153 G CA -0.090 45.022 45.100 0.021 0.000 0.625 153 G HN 1.248 nan 8.290 nan 0.000 0.527 154 V N 2.591 122.523 119.914 0.030 0.000 2.408 154 V HA 0.447 4.566 4.120 -0.001 0.000 0.267 154 V C 0.933 177.057 176.094 0.049 0.000 1.047 154 V CA 0.211 62.533 62.300 0.036 0.000 0.937 154 V CB 1.202 33.046 31.823 0.035 0.000 0.999 154 V HN 0.287 nan 8.190 nan 0.000 0.472 155 T N 5.210 119.793 114.554 0.047 0.000 2.761 155 T HA 0.118 4.467 4.350 -0.001 0.000 0.287 155 T C 0.994 175.728 174.700 0.055 0.000 0.931 155 T CA 0.006 62.139 62.100 0.055 0.000 1.164 155 T CB 0.828 69.724 68.868 0.047 0.000 0.876 155 T HN 0.475 nan 8.240 nan 0.000 0.534 156 V N 2.907 122.862 119.914 0.068 0.000 3.643 156 V HA -0.034 4.085 4.120 -0.001 0.000 0.280 156 V C 2.346 178.474 176.094 0.057 0.000 1.351 156 V CA 0.698 63.036 62.300 0.064 0.000 1.073 156 V CB 0.005 31.872 31.823 0.073 0.000 0.863 156 V HN 0.978 nan 8.190 nan 0.000 0.436 157 S N 0.473 116.211 115.700 0.064 0.000 2.419 157 S HA -0.236 4.233 4.470 -0.001 0.000 0.235 157 S C 1.664 176.271 174.600 0.012 0.000 1.019 157 S CA 1.076 59.310 58.200 0.056 0.000 0.982 157 S CB -0.288 62.961 63.200 0.082 0.000 0.789 157 S HN 0.551 nan 8.310 nan 0.000 0.490 158 Q N 0.524 120.326 119.800 0.002 0.000 2.403 158 Q HA 0.363 4.702 4.340 -0.001 0.000 0.203 158 Q C 0.525 176.517 176.000 -0.014 0.000 0.932 158 Q CA 0.199 55.991 55.803 -0.018 0.000 0.945 158 Q CB -0.314 28.412 28.738 -0.021 0.000 1.045 158 Q HN 0.673 nan 8.270 nan 0.000 0.511 159 M N 1.446 121.048 119.600 0.002 0.000 2.283 159 M HA 0.101 4.580 4.480 -0.001 0.000 0.314 159 M C 0.491 176.785 176.300 -0.009 0.000 1.153 159 M CA -0.623 54.678 55.300 0.000 0.000 1.084 159 M CB 0.523 33.137 32.600 0.023 0.000 1.468 159 M HN -0.033 nan 8.290 nan 0.000 0.474 160 D N 0.872 121.257 120.400 -0.024 0.000 2.377 160 D HA 0.033 4.672 4.640 -0.001 0.000 0.245 160 D C 0.683 176.970 176.300 -0.022 0.000 1.196 160 D CA -0.520 53.453 54.000 -0.044 0.000 0.962 160 D CB 0.773 41.532 40.800 -0.068 0.000 1.127 160 D HN 0.495 nan 8.370 nan 0.000 0.471 161 L N 1.526 122.716 121.223 -0.055 0.000 2.013 161 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 161 L C 2.334 179.243 176.870 0.065 0.000 1.073 161 L CA 2.779 57.605 54.840 -0.023 0.000 0.753 161 L CB -1.266 40.684 42.059 -0.182 0.000 0.890 161 L HN 0.628 nan 8.230 nan 0.000 0.432 162 A N -1.749 121.061 122.820 -0.016 0.000 1.933 162 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 162 A C 2.390 180.042 177.584 0.114 0.000 1.175 162 A CA 1.956 54.004 52.037 0.017 0.000 0.628 162 A CB -0.908 18.058 19.000 -0.055 0.000 0.814 162 A HN 0.547 nan 8.150 nan 0.000 0.444 163 S N -0.424 115.320 115.700 0.072 0.000 2.368 163 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 163 S C 2.071 176.789 174.600 0.196 0.000 1.030 163 S CA 1.401 59.667 58.200 0.111 0.000 0.999 163 S CB -0.313 62.912 63.200 0.041 0.000 0.844 163 S HN 0.639 nan 8.310 nan 0.000 0.459 164 R N -0.048 120.543 120.500 0.151 0.000 2.091 164 R HA -0.065 4.274 4.340 -0.001 0.000 0.238 164 R C 1.947 178.284 176.300 0.062 0.000 1.136 164 R CA 1.476 57.641 56.100 0.108 0.000 0.959 164 R CB -0.507 29.850 30.300 0.095 0.000 0.856 164 R HN 0.340 nan 8.270 nan 0.000 0.437 165 F N -0.082 119.875 119.950 0.011 0.000 2.146 165 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 165 F C 2.145 177.930 175.800 -0.025 0.000 1.096 165 F CA 1.111 59.092 58.000 -0.032 0.000 1.275 165 F CB -0.475 38.518 39.000 -0.013 0.000 1.008 165 F HN -0.073 nan 8.300 nan 0.000 0.480 166 F N 0.714 120.713 119.950 0.082 0.000 2.095 166 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 166 F C 2.319 178.104 175.800 -0.025 0.000 1.104 166 F CA 1.461 59.467 58.000 0.011 0.000 1.232 166 F CB -0.875 38.131 39.000 0.010 0.000 0.987 166 F HN -0.078 nan 8.300 nan 0.000 0.475 167 A N 0.747 123.587 122.820 0.033 0.000 1.865 167 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 167 A C 2.421 179.903 177.584 -0.170 0.000 1.191 167 A CA 2.069 54.050 52.037 -0.092 0.000 0.623 167 A CB -1.107 17.906 19.000 0.022 0.000 0.826 167 A HN 0.614 nan 8.150 nan 0.000 0.444 168 M N -0.509 118.958 119.600 -0.221 0.000 2.086 168 M HA -0.188 4.291 4.480 -0.001 0.000 0.261 168 M C 1.934 178.070 176.300 -0.273 0.000 1.067 168 M CA 2.146 57.216 55.300 -0.382 0.000 1.116 168 M CB -0.228 31.931 32.600 -0.736 0.000 1.348 168 M HN 0.330 nan 8.290 nan 0.000 0.407 169 K N -0.421 119.802 120.400 -0.294 0.000 2.209 169 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 169 K C 2.085 178.576 176.600 -0.181 0.000 1.048 169 K CA 1.118 57.246 56.287 -0.264 0.000 0.940 169 K CB -0.180 32.125 32.500 -0.325 0.000 0.729 169 K HN 0.463 nan 8.250 nan 0.000 0.451 170 R N 0.707 121.043 120.500 -0.274 0.000 2.062 170 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 170 R C 2.656 178.864 176.300 -0.154 0.000 1.136 170 R CA 1.863 57.796 56.100 -0.277 0.000 0.948 170 R CB -0.304 29.737 30.300 -0.432 0.000 0.845 170 R HN 0.249 nan 8.270 nan 0.000 0.430 171 S N 0.536 116.162 115.700 -0.124 0.000 2.419 171 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 171 S C 1.754 176.308 174.600 -0.078 0.000 1.019 171 S CA 1.049 59.196 58.200 -0.089 0.000 0.982 171 S CB -0.191 62.978 63.200 -0.051 0.000 0.789 171 S HN 0.261 nan 8.310 nan 0.000 0.490 172 L N 0.238 121.447 121.223 -0.024 0.000 2.640 172 L HA 0.360 4.699 4.340 -0.001 0.000 0.230 172 L C 2.137 179.080 176.870 0.122 0.000 1.123 172 L CA -0.076 54.789 54.840 0.042 0.000 0.900 172 L CB -0.067 42.058 42.059 0.110 0.000 1.146 172 L HN 0.169 nan 8.230 nan 0.000 0.484 173 K N 1.441 121.873 120.400 0.053 0.000 2.144 173 K HA -0.256 4.063 4.320 -0.001 0.000 0.209 173 K C 1.568 178.214 176.600 0.077 0.000 1.047 173 K CA 1.767 58.085 56.287 0.052 0.000 0.927 173 K CB 0.065 32.560 32.500 -0.009 0.000 0.716 173 K HN 0.098 nan 8.250 nan 0.000 0.454 174 E N -1.194 119.056 120.200 0.083 0.000 2.501 174 E HA 0.167 4.516 4.350 -0.001 0.000 0.201 174 E C -0.895 175.785 176.600 0.133 0.000 1.016 174 E CA -0.292 56.156 56.400 0.080 0.000 0.920 174 E CB -0.009 29.722 29.700 0.051 0.000 1.023 174 E HN 0.237 nan 8.360 nan 0.000 0.474 175 F N 1.547 121.493 119.950 -0.006 0.000 2.427 175 F HA 0.342 4.869 4.527 -0.001 0.000 0.352 175 F C -0.186 175.623 175.800 0.016 0.000 1.100 175 F CA -0.330 57.664 58.000 -0.010 0.000 1.191 175 F CB 0.443 39.413 39.000 -0.049 0.000 1.128 175 F HN -0.350 nan 8.300 nan 0.000 0.533 176 K N 5.070 125.112 120.400 -0.596 0.000 2.397 176 K HA 0.261 4.580 4.320 -0.001 0.000 0.253 176 K C -0.836 175.231 176.600 -0.888 0.000 0.932 176 K CA -1.086 54.813 56.287 -0.647 0.000 0.795 176 K CB 1.428 33.779 32.500 -0.249 0.000 1.159 176 K HN 0.590 nan 8.250 nan 0.000 0.424 177 N N 2.002 120.264 118.700 -0.730 0.000 2.520 177 N HA 0.108 4.847 4.740 -0.001 0.000 0.273 177 N C -0.337 175.091 175.510 -0.138 0.000 1.155 177 N CA -0.045 52.791 53.050 -0.357 0.000 0.967 177 N CB 1.263 39.710 38.487 -0.067 0.000 1.092 177 N HN 0.297 nan 8.380 nan 0.000 0.457 178 V N 1.313 121.206 119.914 -0.035 0.000 2.713 178 V HA 0.415 4.534 4.120 -0.001 0.000 0.307 178 V C -1.821 174.289 176.094 0.027 0.000 1.052 178 V CA -1.815 60.482 62.300 -0.006 0.000 0.967 178 V CB 1.583 33.414 31.823 0.014 0.000 1.019 178 V HN 0.415 nan 8.190 nan 0.000 0.459 179 P HA -0.085 nan 4.420 nan 0.000 0.221 179 P C 0.716 178.034 177.300 0.031 0.000 1.145 179 P CA 1.259 64.376 63.100 0.029 0.000 0.795 179 P CB 0.140 31.852 31.700 0.020 0.000 0.775 180 E N -1.388 118.828 120.200 0.026 0.000 2.479 180 E HA 0.041 4.391 4.350 -0.001 0.000 0.193 180 E C 0.175 176.778 176.600 0.006 0.000 1.049 180 E CA 0.158 56.566 56.400 0.014 0.000 0.870 180 E CB -0.553 29.154 29.700 0.010 0.000 0.944 180 E HN 0.276 nan 8.360 nan 0.000 0.492 181 D N 1.394 121.813 120.400 0.032 0.000 2.341 181 D HA 0.029 4.668 4.640 -0.001 0.000 0.245 181 D C -1.176 175.094 176.300 -0.050 0.000 1.106 181 D CA -1.759 52.243 54.000 0.003 0.000 0.905 181 D CB 0.957 41.855 40.800 0.164 0.000 1.202 181 D HN -0.027 nan 8.370 nan 0.000 0.426 182 P HA 0.077 nan 4.420 nan 0.000 0.231 182 P C -0.516 176.739 177.300 -0.075 0.000 1.168 182 P CA 0.360 63.352 63.100 -0.181 0.000 0.779 182 P CB 0.688 32.207 31.700 -0.302 0.000 0.844 183 A N -0.073 122.769 122.820 0.036 0.000 2.459 183 A HA 0.570 4.889 4.320 -0.001 0.000 0.296 183 A C -0.585 177.245 177.584 0.411 0.000 1.039 183 A CA -0.721 51.478 52.037 0.270 0.000 0.698 183 A CB 0.760 19.974 19.000 0.357 0.000 1.261 183 A HN -0.061 nan 8.150 nan 0.000 0.405 184 I N 2.674 123.457 120.570 0.354 0.000 2.533 184 I HA 0.087 4.256 4.170 -0.001 0.000 0.284 184 I C -0.012 176.321 176.117 0.361 0.000 1.109 184 I CA 0.053 61.549 61.300 0.326 0.000 1.412 184 I CB 0.649 38.787 38.000 0.230 0.000 1.396 184 I HN 0.510 nan 8.210 nan 0.000 0.543 185 L N 7.930 129.357 121.223 0.339 0.000 2.410 185 L HA 0.318 4.657 4.340 -0.001 0.000 0.273 185 L C 0.386 177.290 176.870 0.056 0.000 1.144 185 L CA 0.202 55.154 54.840 0.187 0.000 0.863 185 L CB 0.130 42.212 42.059 0.039 0.000 1.140 185 L HN 0.657 nan 8.230 nan 0.000 0.463 186 R N 2.652 123.164 120.500 0.020 0.000 2.855 186 R HA 0.528 4.868 4.340 -0.001 0.000 0.266 186 R C -1.702 174.535 176.300 -0.105 0.000 1.034 186 R CA -0.989 55.097 56.100 -0.023 0.000 0.944 186 R CB 2.087 32.495 30.300 0.180 0.000 1.219 186 R HN 0.254 nan 8.270 nan 0.000 0.474 187 Y N 0.407 120.827 120.300 0.200 0.000 2.393 187 Y HA 0.295 4.844 4.550 -0.001 0.000 0.341 187 Y C 0.101 176.133 175.900 0.221 0.000 0.988 187 Y CA -0.977 57.264 58.100 0.235 0.000 1.078 187 Y CB 1.498 40.127 38.460 0.281 0.000 1.203 187 Y HN 0.239 nan 8.280 nan 0.000 0.453 188 K N 2.002 122.649 120.400 0.412 0.000 2.416 188 K HA 0.057 4.376 4.320 -0.001 0.000 0.283 188 K C -0.498 176.072 176.600 -0.050 0.000 1.037 188 K CA 0.023 56.348 56.287 0.063 0.000 0.995 188 K CB 0.345 32.755 32.500 -0.151 0.000 0.938 188 K HN 0.548 nan 8.250 nan 0.000 0.475 189 E N 4.502 124.627 120.200 -0.124 0.000 2.044 189 E HA 0.148 4.497 4.350 -0.001 0.000 0.282 189 E C -1.430 174.951 176.600 -0.366 0.000 1.031 189 E CA -0.249 56.026 56.400 -0.208 0.000 0.824 189 E CB 0.184 29.756 29.700 -0.213 0.000 1.076 189 E HN 0.392 nan 8.360 nan 0.000 0.395 190 W N 5.696 126.863 121.300 -0.222 0.000 2.322 190 W HA 0.353 5.012 4.660 -0.001 0.000 0.307 190 W C -0.206 176.180 176.519 -0.221 0.000 1.220 190 W CA -0.765 56.461 57.345 -0.198 0.000 1.210 190 W CB 0.748 30.057 29.460 -0.251 0.000 1.223 190 W HN 0.320 nan 8.180 nan 0.000 0.511 191 I N 5.260 125.884 120.570 0.091 0.000 2.509 191 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 191 I C -2.290 173.824 176.117 -0.005 0.000 1.020 191 I CA -3.122 58.171 61.300 -0.013 0.000 1.088 191 I CB 1.654 39.649 38.000 -0.008 0.000 1.267 191 I HN 0.064 nan 8.210 nan 0.000 0.430 192 P HA 0.226 nan 4.420 nan 0.000 0.276 192 P C 1.111 178.337 177.300 -0.124 0.000 1.230 192 P CA -0.341 62.669 63.100 -0.151 0.000 0.776 192 P CB 1.032 32.545 31.700 -0.310 0.000 0.888 193 L N 2.733 123.862 121.223 -0.156 0.000 2.447 193 L HA -0.147 4.193 4.340 -0.001 0.000 0.225 193 L C 1.602 178.218 176.870 -0.422 0.000 1.148 193 L CA 1.456 56.099 54.840 -0.327 0.000 0.808 193 L CB -0.172 41.577 42.059 -0.517 0.000 0.928 193 L HN 0.516 nan 8.230 nan 0.000 0.448 194 E N -1.916 118.173 120.200 -0.186 0.000 2.444 194 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 194 E C -0.265 176.489 176.600 0.258 0.000 1.041 194 E CA -0.039 56.376 56.400 0.024 0.000 0.883 194 E CB -0.001 29.747 29.700 0.080 0.000 1.024 194 E HN 0.434 nan 8.360 nan 0.000 0.470 195 H N 1.663 120.712 119.070 -0.034 0.000 2.412 195 H HA 0.242 4.797 4.556 -0.001 0.000 0.239 195 H C -1.706 173.632 175.328 0.016 0.000 1.388 195 H CA -2.674 53.375 56.048 0.001 0.000 1.148 195 H CB 0.717 30.476 29.762 -0.005 0.000 1.637 195 H HN 0.090 nan 8.280 nan 0.000 0.542 196 P HA -0.235 nan 4.420 nan 0.000 0.220 196 P C 1.206 178.549 177.300 0.072 0.000 1.155 196 P CA 1.676 64.833 63.100 0.096 0.000 0.880 196 P CB 0.227 31.996 31.700 0.115 0.000 0.790 197 T N -0.415 114.169 114.554 0.050 0.000 2.915 197 T HA -0.033 4.317 4.350 -0.001 0.000 0.269 197 T C 1.805 176.535 174.700 0.050 0.000 1.071 197 T CA 0.796 62.916 62.100 0.033 0.000 1.132 197 T CB -0.311 68.558 68.868 0.002 0.000 0.878 197 T HN 0.028 nan 8.240 nan 0.000 0.479 198 I N 0.629 121.245 120.570 0.075 0.000 2.585 198 I HA 0.120 4.290 4.170 -0.001 0.000 0.254 198 I C 2.192 178.381 176.117 0.121 0.000 1.129 198 I CA 0.541 61.900 61.300 0.098 0.000 1.455 198 I CB -1.044 37.042 38.000 0.143 0.000 1.111 198 I HN 0.270 nan 8.210 nan 0.000 0.433 199 I N 1.201 121.843 120.570 0.119 0.000 2.142 199 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 199 I C 2.495 178.678 176.117 0.109 0.000 1.078 199 I CA 1.474 62.854 61.300 0.133 0.000 1.343 199 I CB -0.509 37.548 38.000 0.095 0.000 1.046 199 I HN 0.133 nan 8.210 nan 0.000 0.405 200 K N 0.558 121.000 120.400 0.070 0.000 2.063 200 K HA -0.244 4.076 4.320 -0.001 0.000 0.208 200 K C 1.774 178.397 176.600 0.038 0.000 1.048 200 K CA 2.112 58.423 56.287 0.041 0.000 0.928 200 K CB -0.294 32.225 32.500 0.032 0.000 0.713 200 K HN 0.243 nan 8.250 nan 0.000 0.442 201 D N -0.403 120.033 120.400 0.060 0.000 2.117 201 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 201 D C 1.882 178.234 176.300 0.086 0.000 0.982 201 D CA 1.077 55.113 54.000 0.060 0.000 0.828 201 D CB 0.054 40.891 40.800 0.062 0.000 0.967 201 D HN 0.235 nan 8.370 nan 0.000 0.464 202 H N 0.142 119.223 119.070 0.018 0.000 2.326 202 H HA 0.027 4.582 4.556 -0.001 0.000 0.301 202 H C 1.938 177.274 175.328 0.012 0.000 1.081 202 H CA 1.345 57.403 56.048 0.016 0.000 1.334 202 H CB -0.440 29.329 29.762 0.012 0.000 1.385 202 H HN 0.120 nan 8.280 nan 0.000 0.504 203 L N 0.047 121.163 121.223 -0.179 0.000 2.131 203 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 203 L C 2.465 179.262 176.870 -0.121 0.000 1.092 203 L CA 1.477 56.193 54.840 -0.207 0.000 0.759 203 L CB -0.365 41.639 42.059 -0.092 0.000 0.903 203 L HN 0.307 nan 8.230 nan 0.000 0.435 204 K N 0.298 120.663 120.400 -0.059 0.000 1.991 204 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 204 K C 2.155 178.729 176.600 -0.043 0.000 1.045 204 K CA 1.120 57.384 56.287 -0.038 0.000 0.937 204 K CB -0.071 32.421 32.500 -0.013 0.000 0.720 204 K HN 0.176 nan 8.250 nan 0.000 0.438 205 K N 0.573 120.956 120.400 -0.027 0.000 2.152 205 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 205 K C 2.166 178.745 176.600 -0.035 0.000 1.048 205 K CA 1.220 57.498 56.287 -0.015 0.000 0.933 205 K CB -0.130 32.390 32.500 0.034 0.000 0.721 205 K HN 0.153 nan 8.250 nan 0.000 0.447 206 A N 1.823 124.592 122.820 -0.084 0.000 1.930 206 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 206 A C 1.645 179.229 177.584 -0.000 0.000 1.175 206 A CA 1.309 53.327 52.037 -0.033 0.000 0.627 206 A CB -0.318 18.578 19.000 -0.174 0.000 0.815 206 A HN 0.296 nan 8.150 nan 0.000 0.443 207 N N -0.033 118.636 118.700 -0.051 0.000 2.461 207 N HA 0.079 4.819 4.740 -0.001 0.000 0.188 207 N C 1.554 177.007 175.510 -0.096 0.000 1.134 207 N CA 0.740 53.754 53.050 -0.059 0.000 0.878 207 N CB 0.040 38.492 38.487 -0.058 0.000 0.972 207 N HN 0.510 nan 8.380 nan 0.000 0.456 208 A N 0.552 123.316 122.820 -0.094 0.000 2.016 208 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 208 A C 2.000 179.477 177.584 -0.178 0.000 1.162 208 A CA 0.728 52.697 52.037 -0.113 0.000 0.662 208 A CB -0.043 18.907 19.000 -0.083 0.000 0.812 208 A HN 0.128 nan 8.150 nan 0.000 0.450 209 I N -2.859 117.559 120.570 -0.254 0.000 3.081 209 I HA 0.138 4.307 4.170 -0.001 0.000 0.274 209 I C 0.252 176.003 176.117 -0.610 0.000 1.178 209 I CA 0.381 61.384 61.300 -0.495 0.000 1.460 209 I CB 0.145 37.724 38.000 -0.702 0.000 1.137 209 I HN 0.239 nan 8.210 nan 0.000 0.443 210 Y N -1.313 118.931 120.300 -0.093 0.000 2.662 210 Y HA 0.517 5.066 4.550 -0.001 0.000 0.335 210 Y C -0.442 175.354 175.900 -0.174 0.000 1.066 210 Y CA -1.248 56.809 58.100 -0.071 0.000 1.116 210 Y CB 0.614 39.061 38.460 -0.022 0.000 1.308 210 Y HN -0.145 nan 8.280 nan 0.000 0.502 211 H N -0.356 118.803 119.070 0.149 0.000 2.488 211 H HA 0.512 5.067 4.556 -0.001 0.000 0.322 211 H C -0.125 175.236 175.328 0.055 0.000 1.078 211 H CA -0.686 55.398 56.048 0.060 0.000 1.260 211 H CB 1.146 30.923 29.762 0.026 0.000 1.425 211 H HN 0.632 nan 8.280 nan 0.000 0.471 212 T N -1.080 113.533 114.554 0.097 0.000 2.940 212 T HA 0.337 4.686 4.350 -0.001 0.000 0.288 212 T C -0.038 174.696 174.700 0.058 0.000 1.045 212 T CA -0.945 61.188 62.100 0.055 0.000 1.018 212 T CB 1.953 70.828 68.868 0.011 0.000 1.151 212 T HN 0.516 nan 8.240 nan 0.000 0.529 213 D N -0.809 119.614 120.400 0.039 0.000 2.945 213 D HA 0.501 5.140 4.640 -0.001 0.000 0.366 213 D C 0.775 177.098 176.300 0.039 0.000 1.352 213 D CA 0.789 54.822 54.000 0.054 0.000 0.810 213 D CB -0.310 40.517 40.800 0.045 0.000 1.170 213 D HN 1.197 nan 8.370 nan 0.000 0.461 214 G N 0.124 108.939 108.800 0.025 0.000 2.501 214 G HA2 0.107 4.067 3.960 -0.001 0.000 0.213 214 G HA3 0.107 4.067 3.960 -0.001 0.000 0.213 214 G C -1.183 173.712 174.900 -0.008 0.000 1.158 214 G CA -0.269 44.835 45.100 0.007 0.000 1.079 214 G HN 0.783 nan 8.290 nan 0.000 0.586 215 L N -1.857 119.369 121.223 0.004 0.000 2.409 215 L HA 0.925 5.265 4.340 -0.001 0.000 0.262 215 L C -0.444 176.447 176.870 0.036 0.000 0.992 215 L CA -1.293 53.550 54.840 0.006 0.000 0.817 215 L CB 1.780 43.852 42.059 0.020 0.000 1.350 215 L HN 0.675 nan 8.230 nan 0.000 0.411 216 I N 3.118 123.713 120.570 0.042 0.000 2.377 216 I HA 0.482 4.651 4.170 -0.001 0.000 0.293 216 I C -0.432 175.826 176.117 0.235 0.000 0.987 216 I CA -0.418 60.951 61.300 0.115 0.000 1.185 216 I CB 1.760 39.799 38.000 0.066 0.000 1.341 216 I HN 0.632 nan 8.210 nan 0.000 0.455 217 I N 6.732 127.439 120.570 0.230 0.000 2.382 217 I HA 0.428 4.597 4.170 -0.001 0.000 0.286 217 I C -0.209 176.050 176.117 0.236 0.000 1.002 217 I CA -0.304 61.139 61.300 0.238 0.000 1.135 217 I CB 1.757 39.860 38.000 0.172 0.000 1.288 217 I HN 0.465 nan 8.210 nan 0.000 0.448 218 M N 4.985 124.692 119.600 0.179 0.000 2.393 218 M HA 0.364 4.843 4.480 -0.001 0.000 0.316 218 M C -0.091 176.236 176.300 0.045 0.000 1.087 218 M CA -0.420 54.883 55.300 0.004 0.000 0.937 218 M CB 2.076 34.418 32.600 -0.431 0.000 1.668 218 M HN 0.547 nan 8.290 nan 0.000 0.438 219 S N 2.459 118.153 115.700 -0.011 0.000 2.673 219 S HA 0.017 4.486 4.470 -0.001 0.000 0.308 219 S C 0.961 175.372 174.600 -0.315 0.000 1.246 219 S CA -0.225 57.770 58.200 -0.342 0.000 1.077 219 S CB 0.420 63.456 63.200 -0.273 0.000 0.814 219 S HN 0.671 nan 8.310 nan 0.000 0.503 220 V N 4.027 123.737 119.914 -0.341 0.000 2.626 220 V HA -0.111 4.009 4.120 -0.001 0.000 0.252 220 V C 1.451 177.414 176.094 -0.219 0.000 1.067 220 V CA 2.405 64.543 62.300 -0.270 0.000 1.081 220 V CB -0.502 31.182 31.823 -0.232 0.000 0.686 220 V HN 1.038 nan 8.190 nan 0.000 0.468 221 D N -3.096 117.176 120.400 -0.214 0.000 2.448 221 D HA 0.048 4.687 4.640 -0.001 0.000 0.256 221 D C 0.769 176.994 176.300 -0.125 0.000 1.108 221 D CA -0.309 53.599 54.000 -0.153 0.000 0.848 221 D CB -0.255 40.464 40.800 -0.135 0.000 1.281 221 D HN 0.327 nan 8.370 nan 0.000 0.509 222 E N 2.469 122.588 120.200 -0.136 0.000 2.508 222 E HA 0.028 4.377 4.350 -0.001 0.000 0.266 222 E C -1.874 174.678 176.600 -0.080 0.000 1.010 222 E CA -0.738 55.602 56.400 -0.100 0.000 0.955 222 E CB 0.298 29.939 29.700 -0.098 0.000 0.946 222 E HN 0.262 nan 8.360 nan 0.000 0.454 223 P HA -0.050 nan 4.420 nan 0.000 0.271 223 P C -0.185 177.083 177.300 -0.054 0.000 1.244 223 P CA -0.145 62.922 63.100 -0.056 0.000 0.793 223 P CB 0.426 32.086 31.700 -0.067 0.000 0.984 224 V N 1.831 121.728 119.914 -0.028 0.000 2.617 224 V HA -0.060 4.059 4.120 -0.001 0.000 0.304 224 V C 0.917 176.968 176.094 -0.072 0.000 1.040 224 V CA 0.667 62.972 62.300 0.009 0.000 1.149 224 V CB -0.593 31.294 31.823 0.106 0.000 0.914 224 V HN 0.293 nan 8.190 nan 0.000 0.487 225 I N 5.180 125.741 120.570 -0.016 0.000 2.392 225 I HA 0.362 4.532 4.170 -0.001 0.000 0.295 225 I C -0.402 175.790 176.117 0.125 0.000 0.985 225 I CA -0.684 60.588 61.300 -0.047 0.000 1.221 225 I CB 1.398 39.377 38.000 -0.036 0.000 1.366 225 I HN 0.445 nan 8.210 nan 0.000 0.467 226 Y N 3.356 123.633 120.300 -0.039 0.000 2.326 226 Y HA 0.617 5.166 4.550 -0.001 0.000 0.337 226 Y C 1.037 176.886 175.900 -0.086 0.000 1.023 226 Y CA -0.589 57.483 58.100 -0.046 0.000 1.143 226 Y CB 0.887 39.315 38.460 -0.054 0.000 1.183 226 Y HN 0.876 nan 8.280 nan 0.000 0.485 227 G N 2.376 111.222 108.800 0.078 0.000 2.512 227 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.210 227 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.210 227 G C -0.760 174.092 174.900 -0.079 0.000 1.295 227 G CA -1.042 44.045 45.100 -0.021 0.000 0.934 227 G HN 0.673 nan 8.290 nan 0.000 0.554 228 R N 0.744 121.149 120.500 -0.158 0.000 2.449 228 R HA 0.448 4.788 4.340 -0.001 0.000 0.296 228 R C 0.026 176.110 176.300 -0.362 0.000 1.047 228 R CA 0.322 56.236 56.100 -0.311 0.000 1.018 228 R CB 0.123 30.134 30.300 -0.482 0.000 0.962 228 R HN 0.697 nan 8.270 nan 0.000 0.428 229 N N 4.717 123.204 118.700 -0.355 0.000 2.569 229 N HA 0.112 4.851 4.740 -0.001 0.000 0.254 229 N C -0.421 174.901 175.510 -0.314 0.000 1.004 229 N CA -0.480 52.416 53.050 -0.256 0.000 0.904 229 N CB 0.261 38.658 38.487 -0.150 0.000 1.165 229 N HN 0.484 nan 8.380 nan 0.000 0.513 230 F N 1.431 121.319 119.950 -0.104 0.000 2.449 230 F HA -0.010 4.517 4.527 -0.001 0.000 0.299 230 F C 1.664 177.328 175.800 -0.227 0.000 1.092 230 F CA 0.573 58.514 58.000 -0.097 0.000 1.446 230 F CB -0.125 38.871 39.000 -0.007 0.000 1.084 230 F HN 0.473 nan 8.300 nan 0.000 0.567 231 N N 0.151 118.755 118.700 -0.160 0.000 2.275 231 N HA 0.149 4.889 4.740 -0.001 0.000 0.236 231 N C -0.761 174.370 175.510 -0.633 0.000 1.154 231 N CA 0.096 52.936 53.050 -0.351 0.000 0.866 231 N CB 0.195 38.709 38.487 0.045 0.000 1.093 231 N HN 0.109 nan 8.380 nan 0.000 0.515 232 L N 1.116 121.895 121.223 -0.740 0.000 2.349 232 L HA 0.516 4.855 4.340 -0.001 0.000 0.278 232 L C -1.400 175.097 176.870 -0.622 0.000 0.996 232 L CA -0.715 53.828 54.840 -0.495 0.000 0.825 232 L CB 0.779 42.704 42.059 -0.223 0.000 1.243 232 L HN -0.064 nan 8.230 nan 0.000 0.412 233 F N 3.884 123.865 119.950 0.051 0.000 2.482 233 F HA 0.462 4.988 4.527 -0.001 0.000 0.331 233 F C 0.097 175.921 175.800 0.040 0.000 1.115 233 F CA -0.780 57.244 58.000 0.040 0.000 0.955 233 F CB 1.712 40.723 39.000 0.019 0.000 1.136 233 F HN 0.295 nan 8.300 nan 0.000 0.452 234 K N 2.440 122.959 120.400 0.198 0.000 2.156 234 K HA 0.844 5.164 4.320 -0.001 0.000 0.254 234 K C -1.821 174.866 176.600 0.145 0.000 0.950 234 K CA -0.964 55.402 56.287 0.132 0.000 0.849 234 K CB 2.605 35.153 32.500 0.080 0.000 1.100 234 K HN 0.602 nan 8.250 nan 0.000 0.434 235 L N 1.377 122.661 121.223 0.102 0.000 2.406 235 L HA 0.372 4.711 4.340 -0.001 0.000 0.272 235 L C -0.992 175.897 176.870 0.031 0.000 0.980 235 L CA -0.494 54.396 54.840 0.084 0.000 0.831 235 L CB 1.844 43.950 42.059 0.079 0.000 1.253 235 L HN 0.589 nan 8.230 nan 0.000 0.406 236 K N 5.704 126.104 120.400 -0.001 0.000 2.297 236 K HA 0.345 4.664 4.320 -0.001 0.000 0.286 236 K C -2.377 174.110 176.600 -0.188 0.000 1.053 236 K CA -1.659 54.565 56.287 -0.106 0.000 0.940 236 K CB 1.033 33.349 32.500 -0.306 0.000 1.019 236 K HN 0.391 nan 8.250 nan 0.000 0.475 237 P HA -0.018 nan 4.420 nan 0.000 0.259 237 P C 0.372 177.323 177.300 -0.582 0.000 1.211 237 P CA 0.571 63.501 63.100 -0.283 0.000 0.810 237 P CB 0.239 31.841 31.700 -0.163 0.000 0.815 238 G N 3.937 112.545 108.800 -0.319 0.000 2.598 238 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 238 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 238 G C 0.554 175.296 174.900 -0.263 0.000 1.302 238 G CA 0.176 45.120 45.100 -0.259 0.000 0.903 238 G HN 0.493 nan 8.290 nan 0.000 0.575 239 T N -1.633 112.837 114.554 -0.141 0.000 3.206 239 T HA 0.314 4.664 4.350 -0.001 0.000 0.253 239 T C 0.986 175.744 174.700 0.098 0.000 1.042 239 T CA 1.042 63.153 62.100 0.019 0.000 0.931 239 T CB -0.524 68.379 68.868 0.058 0.000 1.029 239 T HN 1.106 nan 8.240 nan 0.000 0.564 240 H N 0.120 119.171 119.070 -0.032 0.000 2.638 240 H HA 0.290 4.845 4.556 -0.001 0.000 0.232 240 H C -0.581 174.730 175.328 -0.029 0.000 1.756 240 H CA -0.812 55.232 56.048 -0.006 0.000 1.234 240 H CB -0.362 29.395 29.762 -0.007 0.000 1.616 240 H HN 0.372 nan 8.280 nan 0.000 0.510 241 H N 1.890 121.086 119.070 0.210 0.000 2.482 241 H HA 0.249 4.804 4.556 -0.001 0.000 0.344 241 H C 0.499 175.978 175.328 0.252 0.000 1.151 241 H CA 0.020 56.183 56.048 0.192 0.000 1.300 241 H CB 2.188 32.041 29.762 0.152 0.000 1.494 241 H HN 0.593 nan 8.280 nan 0.000 0.542 242 T N -0.039 114.735 114.554 0.366 0.000 2.887 242 T HA 0.605 4.955 4.350 -0.001 0.000 0.292 242 T C -0.408 174.435 174.700 0.237 0.000 1.087 242 T CA -0.838 61.470 62.100 0.347 0.000 1.009 242 T CB 1.844 70.827 68.868 0.192 0.000 1.203 242 T HN 0.291 nan 8.240 nan 0.000 0.518 243 I N 0.609 121.226 120.570 0.078 0.000 2.969 243 I HA 0.441 4.610 4.170 -0.001 0.000 0.307 243 I C -1.384 174.495 176.117 -0.398 0.000 1.149 243 I CA -0.713 60.409 61.300 -0.297 0.000 1.008 243 I CB 2.529 40.100 38.000 -0.715 0.000 1.232 243 I HN 0.777 nan 8.210 nan 0.000 0.435 244 D N 4.182 124.309 120.400 -0.454 0.000 2.329 244 D HA 0.494 5.134 4.640 -0.001 0.000 0.232 244 D C -0.628 175.316 176.300 -0.593 0.000 1.088 244 D CA 0.149 53.934 54.000 -0.360 0.000 0.835 244 D CB 0.857 41.540 40.800 -0.195 0.000 1.078 244 D HN 0.026 nan 8.370 nan 0.000 0.495 245 F N 0.958 120.802 119.950 -0.178 0.000 2.450 245 F HA 0.480 5.007 4.527 -0.001 0.000 0.328 245 F C 0.670 176.394 175.800 -0.127 0.000 1.068 245 F CA -1.153 56.734 58.000 -0.188 0.000 1.007 245 F CB 1.156 40.008 39.000 -0.245 0.000 1.251 245 F HN 0.125 nan 8.300 nan 0.000 0.492 246 I N 2.790 123.414 120.570 0.089 0.000 2.392 246 I HA 0.322 4.491 4.170 -0.001 0.000 0.295 246 I C -0.725 175.414 176.117 0.037 0.000 0.985 246 I CA -0.801 60.523 61.300 0.040 0.000 1.221 246 I CB 0.740 38.745 38.000 0.010 0.000 1.366 246 I HN 0.277 nan 8.210 nan 0.000 0.467 247 I N 8.269 128.853 120.570 0.022 0.000 2.505 247 I HA 0.030 4.200 4.170 -0.001 0.000 0.287 247 I C 0.881 177.015 176.117 0.027 0.000 1.104 247 I CA 0.557 61.862 61.300 0.008 0.000 1.387 247 I CB 0.937 38.970 38.000 0.055 0.000 1.404 247 I HN 0.761 nan 8.210 nan 0.000 0.528 248 M N 3.434 123.042 119.600 0.014 0.000 2.428 248 M HA 0.105 4.584 4.480 -0.001 0.000 0.239 248 M C 0.207 176.526 176.300 0.032 0.000 1.121 248 M CA 0.479 55.792 55.300 0.022 0.000 1.019 248 M CB 0.276 32.883 32.600 0.011 0.000 1.485 248 M HN 0.507 nan 8.290 nan 0.000 0.484 249 S N -0.689 115.038 115.700 0.045 0.000 2.547 249 S HA 0.135 4.604 4.470 -0.001 0.000 0.270 249 S C 0.284 174.941 174.600 0.096 0.000 1.150 249 S CA -0.756 57.478 58.200 0.058 0.000 0.850 249 S CB 1.576 64.803 63.200 0.045 0.000 1.118 249 S HN 0.423 nan 8.310 nan 0.000 0.461 250 E N 0.780 121.040 120.200 0.100 0.000 2.338 250 E HA -0.160 4.189 4.350 -0.001 0.000 0.197 250 E C 0.490 177.194 176.600 0.173 0.000 1.007 250 E CA 1.725 58.206 56.400 0.136 0.000 0.849 250 E CB -0.506 29.258 29.700 0.107 0.000 0.774 250 E HN 0.685 nan 8.360 nan 0.000 0.506 251 D N -0.181 120.297 120.400 0.131 0.000 2.324 251 D HA 0.128 4.767 4.640 -0.001 0.000 0.235 251 D C 1.136 177.526 176.300 0.150 0.000 1.095 251 D CA 0.355 54.417 54.000 0.104 0.000 0.871 251 D CB 0.333 41.163 40.800 0.049 0.000 0.906 251 D HN 0.257 nan 8.370 nan 0.000 0.522 252 G N -0.162 108.775 108.800 0.228 0.000 2.136 252 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.242 252 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.242 252 G C 0.301 175.169 174.900 -0.053 0.000 0.989 252 G CA 0.101 45.276 45.100 0.125 0.000 0.682 252 G HN 0.376 nan 8.290 nan 0.000 0.522 253 T N 2.035 116.573 114.554 -0.027 0.000 2.751 253 T HA 0.373 4.723 4.350 -0.001 0.000 0.279 253 T C 1.319 175.958 174.700 -0.102 0.000 0.941 253 T CA 0.660 62.722 62.100 -0.063 0.000 1.192 253 T CB 0.052 68.905 68.868 -0.025 0.000 0.883 253 T HN 0.834 nan 8.240 nan 0.000 0.534 254 I N 0.848 121.298 120.570 -0.199 0.000 2.529 254 I HA 0.689 4.858 4.170 -0.001 0.000 0.284 254 I C 0.684 176.731 176.117 -0.117 0.000 1.082 254 I CA -0.675 60.489 61.300 -0.227 0.000 1.406 254 I CB 0.572 38.212 38.000 -0.599 0.000 1.405 254 I HN 0.503 nan 8.210 nan 0.000 0.548 255 G N 6.354 115.167 108.800 0.022 0.000 2.511 255 G HA2 0.706 4.665 3.960 -0.001 0.000 0.318 255 G HA3 0.706 4.665 3.960 -0.001 0.000 0.318 255 G C -0.886 174.069 174.900 0.092 0.000 1.210 255 G CA -0.699 44.424 45.100 0.039 0.000 0.969 255 G HN 0.518 nan 8.290 nan 0.000 0.484 256 I N 0.242 120.808 120.570 -0.008 0.000 2.689 256 I HA 0.382 4.551 4.170 -0.001 0.000 0.299 256 I C -1.182 174.957 176.117 0.037 0.000 1.059 256 I CA -0.930 60.324 61.300 -0.077 0.000 1.055 256 I CB 2.074 39.896 38.000 -0.297 0.000 1.243 256 I HN 0.404 nan 8.210 nan 0.000 0.425 257 F N 5.240 125.132 119.950 -0.097 0.000 2.420 257 F HA 0.264 4.791 4.527 -0.001 0.000 0.352 257 F C 0.350 176.126 175.800 -0.040 0.000 1.108 257 F CA -0.514 57.452 58.000 -0.057 0.000 1.162 257 F CB 0.448 39.417 39.000 -0.052 0.000 1.118 257 F HN 0.323 nan 8.300 nan 0.000 0.510 258 D N 8.818 128.909 120.400 -0.514 0.000 2.443 258 D HA 0.245 4.884 4.640 -0.001 0.000 0.221 258 D C -1.844 173.914 176.300 -0.902 0.000 1.097 258 D CA -2.401 51.305 54.000 -0.489 0.000 0.865 258 D CB 1.661 42.305 40.800 -0.260 0.000 1.034 258 D HN 0.289 nan 8.370 nan 0.000 0.511 259 P HA -0.119 nan 4.420 nan 0.000 0.225 259 P C 0.519 177.612 177.300 -0.345 0.000 1.148 259 P CA 0.843 63.520 63.100 -0.704 0.000 0.779 259 P CB 0.199 31.761 31.700 -0.229 0.000 0.780 260 N N -1.066 117.483 118.700 -0.252 0.000 2.282 260 N HA 0.047 4.787 4.740 -0.001 0.000 0.185 260 N C 1.688 177.122 175.510 -0.126 0.000 1.099 260 N CA 0.003 52.969 53.050 -0.140 0.000 0.878 260 N CB -0.767 37.668 38.487 -0.086 0.000 0.993 260 N HN 0.073 nan 8.380 nan 0.000 0.481 261 L N -0.298 120.817 121.223 -0.181 0.000 2.307 261 L HA 0.256 4.595 4.340 -0.001 0.000 0.211 261 L C 0.512 177.309 176.870 -0.121 0.000 1.099 261 L CA -0.048 54.716 54.840 -0.126 0.000 0.816 261 L CB -0.188 41.804 42.059 -0.112 0.000 0.952 261 L HN 0.117 nan 8.230 nan 0.000 0.455 262 R N 0.710 121.059 120.500 -0.252 0.000 3.525 262 R HA -0.155 4.184 4.340 -0.001 0.000 0.276 262 R C -0.491 175.875 176.300 0.111 0.000 1.116 262 R CA 0.687 56.754 56.100 -0.055 0.000 0.745 262 R CB -1.469 28.903 30.300 0.119 0.000 1.185 262 R HN 0.331 nan 8.270 nan 0.000 0.454 263 K N 0.321 120.703 120.400 -0.031 0.000 2.422 263 K HA 0.346 4.665 4.320 -0.001 0.000 0.251 263 K C -0.570 176.077 176.600 0.079 0.000 0.933 263 K CA -1.005 55.318 56.287 0.061 0.000 0.798 263 K CB 1.465 33.968 32.500 0.005 0.000 1.238 263 K HN 0.001 nan 8.250 nan 0.000 0.428 264 N N 1.437 120.227 118.700 0.151 0.000 2.479 264 N HA 0.234 4.973 4.740 -0.001 0.000 0.285 264 N C -0.833 174.708 175.510 0.051 0.000 1.075 264 N CA -0.273 52.864 53.050 0.146 0.000 0.967 264 N CB 1.696 40.264 38.487 0.133 0.000 1.137 264 N HN 0.137 nan 8.380 nan 0.000 0.472 265 V N 3.622 123.546 119.914 0.016 0.000 2.435 265 V HA 0.344 4.463 4.120 -0.001 0.000 0.290 265 V C -2.158 173.923 176.094 -0.022 0.000 1.030 265 V CA -1.935 60.359 62.300 -0.011 0.000 0.881 265 V CB 1.750 33.555 31.823 -0.030 0.000 0.983 265 V HN 0.500 nan 8.190 nan 0.000 0.445 266 P HA 0.203 nan 4.420 nan 0.000 0.271 266 P C 0.205 177.480 177.300 -0.040 0.000 1.226 266 P CA 0.342 63.425 63.100 -0.027 0.000 0.765 266 P CB 1.212 32.905 31.700 -0.012 0.000 0.835 267 V N 2.312 122.180 119.914 -0.076 0.000 3.497 267 V HA 0.446 4.565 4.120 -0.001 0.000 0.272 267 V C 0.761 176.834 176.094 -0.035 0.000 1.474 267 V CA 1.154 63.406 62.300 -0.081 0.000 1.025 267 V CB 0.656 32.342 31.823 -0.229 0.000 0.820 267 V HN 0.799 nan 8.190 nan 0.000 0.437 268 G N -0.240 108.501 108.800 -0.099 0.000 2.500 268 G HA2 0.552 4.511 3.960 -0.001 0.000 0.299 268 G HA3 0.552 4.511 3.960 -0.001 0.000 0.299 268 G C -1.679 173.156 174.900 -0.108 0.000 1.242 268 G CA -0.378 44.685 45.100 -0.062 0.000 0.859 268 G HN 0.048 nan 8.290 nan 0.000 0.481 269 K N -0.867 119.475 120.400 -0.097 0.000 2.562 269 K HA 0.680 4.999 4.320 -0.001 0.000 0.267 269 K C -1.517 175.033 176.600 -0.084 0.000 0.938 269 K CA -0.629 55.606 56.287 -0.088 0.000 0.840 269 K CB 2.037 34.516 32.500 -0.035 0.000 1.390 269 K HN 0.431 nan 8.250 nan 0.000 0.428 270 L N 1.867 123.042 121.223 -0.080 0.000 2.330 270 L HA 0.495 4.835 4.340 -0.001 0.000 0.271 270 L C -0.764 176.171 176.870 0.108 0.000 1.013 270 L CA -1.043 53.791 54.840 -0.009 0.000 0.816 270 L CB 1.859 43.822 42.059 -0.160 0.000 1.287 270 L HN 0.608 nan 8.230 nan 0.000 0.435 271 D N 2.075 122.538 120.400 0.104 0.000 2.359 271 D HA 0.569 5.208 4.640 -0.001 0.000 0.230 271 D C 0.192 176.498 176.300 0.010 0.000 1.118 271 D CA 0.294 54.307 54.000 0.022 0.000 0.844 271 D CB 1.812 42.602 40.800 -0.015 0.000 1.059 271 D HN 0.750 nan 8.370 nan 0.000 0.493 272 G N 1.187 109.893 108.800 -0.157 0.000 2.359 272 G HA2 0.118 4.077 3.960 -0.001 0.000 0.293 272 G HA3 0.118 4.077 3.960 -0.001 0.000 0.293 272 G C -2.021 172.501 174.900 -0.630 0.000 1.300 272 G CA -0.973 43.868 45.100 -0.432 0.000 0.888 272 G HN 0.250 nan 8.290 nan 0.000 0.541 273 Y N -0.505 119.472 120.300 -0.538 0.000 2.377 273 Y HA 0.790 5.339 4.550 -0.001 0.000 0.339 273 Y C -0.254 175.204 175.900 -0.736 0.000 1.011 273 Y CA -0.466 57.403 58.100 -0.385 0.000 1.093 273 Y CB 2.044 40.359 38.460 -0.242 0.000 1.201 273 Y HN 0.578 nan 8.280 nan 0.000 0.455 274 Y N 0.196 120.564 120.300 0.112 0.000 2.581 274 Y HA 0.285 4.834 4.550 -0.001 0.000 0.345 274 Y C -0.448 175.492 175.900 0.067 0.000 1.036 274 Y CA -1.552 56.587 58.100 0.066 0.000 1.042 274 Y CB 1.642 40.131 38.460 0.049 0.000 1.289 274 Y HN 0.546 nan 8.280 nan 0.000 0.471 275 N N 1.951 120.776 118.700 0.208 0.000 2.408 275 N HA 0.109 4.848 4.740 -0.001 0.000 0.257 275 N C -0.740 174.852 175.510 0.137 0.000 1.064 275 N CA -0.551 52.580 53.050 0.134 0.000 0.952 275 N CB 0.585 39.133 38.487 0.102 0.000 1.093 275 N HN 0.567 nan 8.380 nan 0.000 0.490 276 K N 2.983 123.446 120.400 0.105 0.000 2.524 276 K HA 0.154 4.473 4.320 -0.001 0.000 0.279 276 K C 0.936 177.574 176.600 0.063 0.000 0.993 276 K CA 1.185 57.521 56.287 0.081 0.000 1.030 276 K CB -0.085 32.452 32.500 0.062 0.000 0.891 276 K HN 0.794 nan 8.250 nan 0.000 0.488 277 G N 2.117 110.948 108.800 0.052 0.000 2.217 277 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.246 277 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.246 277 G C -0.046 174.876 174.900 0.036 0.000 0.990 277 G CA 0.263 45.383 45.100 0.034 0.000 0.627 277 G HN 0.667 nan 8.290 nan 0.000 0.522 278 S N 0.814 116.552 115.700 0.063 0.000 2.600 278 S HA 0.641 5.111 4.470 -0.001 0.000 0.265 278 S C 0.344 174.979 174.600 0.058 0.000 1.325 278 S CA -0.112 58.132 58.200 0.072 0.000 1.002 278 S CB 1.145 64.419 63.200 0.124 0.000 0.921 278 S HN 0.324 nan 8.310 nan 0.000 0.554 279 I N 2.771 123.371 120.570 0.051 0.000 2.355 279 I HA 0.307 4.476 4.170 -0.001 0.000 0.288 279 I C -0.136 176.013 176.117 0.052 0.000 0.999 279 I CA -0.724 60.592 61.300 0.027 0.000 1.163 279 I CB 0.728 38.721 38.000 -0.012 0.000 1.316 279 I HN 0.396 nan 8.210 nan 0.000 0.454 280 V N 3.140 123.093 119.914 0.065 0.000 2.435 280 V HA 0.549 4.669 4.120 -0.001 0.000 0.290 280 V C -0.019 176.092 176.094 0.029 0.000 1.030 280 V CA -0.804 61.539 62.300 0.072 0.000 0.881 280 V CB 2.011 33.915 31.823 0.136 0.000 0.983 280 V HN 0.830 nan 8.190 nan 0.000 0.445 281 E N 3.251 123.418 120.200 -0.056 0.000 2.167 281 E HA 0.468 4.817 4.350 -0.001 0.000 0.284 281 E C -1.154 175.445 176.600 -0.002 0.000 1.016 281 E CA -0.432 55.946 56.400 -0.036 0.000 0.817 281 E CB 1.075 30.737 29.700 -0.063 0.000 1.080 281 E HN 0.941 nan 8.360 nan 0.000 0.397 282 C N 3.396 122.804 119.300 0.180 0.000 2.614 282 C HA 0.809 5.269 4.460 -0.001 0.000 0.320 282 C C 0.466 175.803 174.990 0.578 0.000 1.200 282 C CA -0.633 58.608 59.018 0.370 0.000 1.700 282 C CB 1.190 29.257 27.740 0.545 0.000 2.275 282 C HN 0.863 nan 8.230 nan 0.000 0.492 283 G N 0.209 109.331 108.800 0.536 0.000 2.432 283 G HA2 0.647 4.607 3.960 -0.001 0.000 0.331 283 G HA3 0.647 4.607 3.960 -0.001 0.000 0.331 283 G C -1.339 173.772 174.900 0.351 0.000 1.170 283 G CA -0.243 45.150 45.100 0.488 0.000 0.943 283 G HN 0.570 nan 8.290 nan 0.000 0.483 284 F N 1.240 121.055 119.950 -0.225 0.000 2.396 284 F HA 0.621 5.147 4.527 -0.001 0.000 0.343 284 F C 0.383 176.032 175.800 -0.251 0.000 1.104 284 F CA -0.132 57.486 58.000 -0.636 0.000 1.161 284 F CB 1.466 39.913 39.000 -0.922 0.000 1.146 284 F HN 0.644 nan 8.300 nan 0.000 0.522 285 A N 4.166 126.650 122.820 -0.560 0.000 2.532 285 A HA 0.376 4.695 4.320 -0.001 0.000 0.296 285 A C -0.980 176.326 177.584 -0.464 0.000 1.058 285 A CA -0.757 51.095 52.037 -0.309 0.000 0.729 285 A CB 0.628 19.551 19.000 -0.129 0.000 1.285 285 A HN 0.800 nan 8.150 nan 0.000 0.396 286 D N 1.680 121.908 120.400 -0.287 0.000 2.810 286 D HA -0.204 4.435 4.640 -0.001 0.000 0.224 286 D C 1.287 177.397 176.300 -0.316 0.000 1.222 286 D CA 2.684 56.558 54.000 -0.210 0.000 0.698 286 D CB -0.844 39.881 40.800 -0.125 0.000 0.961 286 D HN 2.136 nan 8.370 nan 0.000 0.403 287 G N -0.339 108.187 108.800 -0.455 0.000 2.284 287 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.247 287 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.247 287 G C 0.507 175.007 174.900 -0.666 0.000 1.012 287 G CA 1.034 45.930 45.100 -0.341 0.000 0.618 287 G HN 0.993 nan 8.290 nan 0.000 0.521 288 T N -2.700 111.292 114.554 -0.937 0.000 2.916 288 T HA 0.587 4.937 4.350 -0.001 0.000 0.292 288 T C -0.518 173.682 174.700 -0.835 0.000 1.064 288 T CA -0.770 60.961 62.100 -0.615 0.000 1.011 288 T CB 1.867 70.591 68.868 -0.240 0.000 1.152 288 T HN 0.419 nan 8.240 nan 0.000 0.510 289 W N 1.527 122.700 121.300 -0.213 0.000 2.272 289 W HA 0.529 5.189 4.660 -0.001 0.000 0.318 289 W C 0.414 176.908 176.519 -0.041 0.000 1.255 289 W CA -0.593 56.742 57.345 -0.018 0.000 1.200 289 W CB 0.930 30.413 29.460 0.039 0.000 1.170 289 W HN 0.257 nan 8.180 nan 0.000 0.549 290 K N 3.665 124.207 120.400 0.236 0.000 2.221 290 K HA 0.185 4.504 4.320 -0.001 0.000 0.258 290 K C -0.924 175.844 176.600 0.279 0.000 0.944 290 K CA -1.440 54.966 56.287 0.198 0.000 0.823 290 K CB 1.263 33.836 32.500 0.120 0.000 1.113 290 K HN 0.483 nan 8.250 nan 0.000 0.431 291 Y N 2.730 123.125 120.300 0.158 0.000 2.811 291 Y HA -0.113 4.436 4.550 -0.001 0.000 0.334 291 Y C 0.743 176.739 175.900 0.160 0.000 1.247 291 Y CA 0.862 59.063 58.100 0.168 0.000 1.526 291 Y CB 0.297 38.887 38.460 0.216 0.000 1.284 291 Y HN 0.622 nan 8.280 nan 0.000 0.586 292 I N 2.845 123.205 120.570 -0.351 0.000 3.570 292 I HA 0.048 4.217 4.170 -0.001 0.000 0.270 292 I C -0.309 175.464 176.117 -0.572 0.000 1.162 292 I CA 0.067 61.209 61.300 -0.264 0.000 1.413 292 I CB 0.374 38.327 38.000 -0.079 0.000 1.437 292 I HN 0.667 nan 8.210 nan 0.000 0.457 293 Q N 0.707 120.069 119.800 -0.730 0.000 2.391 293 Q HA 0.510 4.850 4.340 -0.001 0.000 0.279 293 Q C -0.767 175.000 176.000 -0.388 0.000 1.028 293 Q CA -0.953 54.535 55.803 -0.525 0.000 0.836 293 Q CB 1.793 30.434 28.738 -0.162 0.000 1.414 293 Q HN 0.089 nan 8.270 nan 0.000 0.397 294 G N 1.802 110.575 108.800 -0.044 0.000 2.467 294 G HA2 0.412 4.371 3.960 -0.001 0.000 0.257 294 G HA3 0.412 4.371 3.960 -0.001 0.000 0.257 294 G C -0.525 174.408 174.900 0.054 0.000 1.227 294 G CA -0.594 44.586 45.100 0.133 0.000 0.835 294 G HN 0.360 nan 8.290 nan 0.000 0.556 295 R N 2.246 122.773 120.500 0.044 0.000 2.272 295 R HA 0.278 4.618 4.340 -0.001 0.000 0.323 295 R C 0.566 176.884 176.300 0.029 0.000 1.002 295 R CA -0.485 55.626 56.100 0.019 0.000 0.900 295 R CB 1.211 31.508 30.300 -0.006 0.000 1.151 295 R HN 0.473 nan 8.270 nan 0.000 0.507 296 S N 1.077 116.797 115.700 0.034 0.000 2.496 296 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 296 S C 1.128 175.738 174.600 0.018 0.000 0.996 296 S CA 0.743 58.962 58.200 0.032 0.000 0.927 296 S CB 0.133 63.355 63.200 0.037 0.000 0.774 296 S HN 0.603 nan 8.310 nan 0.000 0.524 297 D N 0.955 121.362 120.400 0.011 0.000 2.363 297 D HA -0.020 4.619 4.640 -0.001 0.000 0.226 297 D C 0.369 176.666 176.300 -0.005 0.000 1.020 297 D CA 0.517 54.520 54.000 0.005 0.000 0.892 297 D CB 0.125 40.927 40.800 0.004 0.000 0.900 297 D HN 0.132 nan 8.370 nan 0.000 0.531 298 K N 0.529 120.922 120.400 -0.011 0.000 2.328 298 K HA 0.270 4.590 4.320 -0.001 0.000 0.246 298 K C 0.490 177.070 176.600 -0.033 0.000 0.955 298 K CA -0.560 55.710 56.287 -0.029 0.000 0.817 298 K CB 1.619 34.095 32.500 -0.040 0.000 1.208 298 K HN 0.072 nan 8.250 nan 0.000 0.432 299 N N 0.155 118.821 118.700 -0.057 0.000 2.194 299 N HA 0.022 4.761 4.740 -0.001 0.000 0.231 299 N C -0.580 174.856 175.510 -0.123 0.000 1.247 299 N CA -0.282 52.727 53.050 -0.068 0.000 0.884 299 N CB 1.061 39.513 38.487 -0.058 0.000 1.146 299 N HN 0.365 nan 8.380 nan 0.000 0.516 300 Q N 1.248 120.960 119.800 -0.147 0.000 2.356 300 Q HA 0.696 5.036 4.340 -0.001 0.000 0.270 300 Q C -1.039 174.857 176.000 -0.173 0.000 1.058 300 Q CA -0.509 55.148 55.803 -0.243 0.000 0.802 300 Q CB 2.403 30.973 28.738 -0.280 0.000 1.303 300 Q HN 0.324 nan 8.270 nan 0.000 0.444 301 A N 3.038 125.760 122.820 -0.163 0.000 2.327 301 A HA 0.422 4.742 4.320 -0.001 0.000 0.255 301 A C -0.085 177.439 177.584 -0.100 0.000 1.099 301 A CA -0.426 51.536 52.037 -0.126 0.000 0.801 301 A CB 0.185 19.135 19.000 -0.083 0.000 1.062 301 A HN 0.839 nan 8.150 nan 0.000 0.496 302 N N 0.876 119.484 118.700 -0.153 0.000 2.340 302 N HA 0.111 4.850 4.740 -0.001 0.000 0.236 302 N C -0.256 175.251 175.510 -0.004 0.000 1.296 302 N CA 0.097 53.091 53.050 -0.093 0.000 0.896 302 N CB 0.365 38.755 38.487 -0.162 0.000 1.127 302 N HN 0.777 nan 8.380 nan 0.000 0.442 303 D N -0.886 119.545 120.400 0.052 0.000 2.387 303 D HA 0.115 4.754 4.640 -0.001 0.000 0.251 303 D C 1.039 177.368 176.300 0.049 0.000 1.141 303 D CA -0.460 53.586 54.000 0.077 0.000 0.987 303 D CB 0.924 41.774 40.800 0.085 0.000 1.116 303 D HN 0.554 nan 8.370 nan 0.000 0.491 304 R N -0.128 120.392 120.500 0.033 0.000 2.091 304 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 304 R C 1.962 178.334 176.300 0.119 0.000 1.136 304 R CA 0.592 56.746 56.100 0.089 0.000 0.959 304 R CB -0.681 29.650 30.300 0.052 0.000 0.856 304 R HN 0.275 nan 8.270 nan 0.000 0.437 305 L N 1.562 122.820 121.223 0.059 0.000 2.079 305 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 305 L C 2.197 179.093 176.870 0.043 0.000 1.081 305 L CA 2.029 56.897 54.840 0.047 0.000 0.752 305 L CB -1.294 40.783 42.059 0.030 0.000 0.896 305 L HN 0.366 nan 8.230 nan 0.000 0.433 306 T N -1.570 113.012 114.554 0.046 0.000 2.821 306 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 306 T C 1.700 176.427 174.700 0.045 0.000 1.046 306 T CA 1.118 63.236 62.100 0.031 0.000 1.139 306 T CB -0.344 68.535 68.868 0.017 0.000 0.871 306 T HN 0.268 nan 8.240 nan 0.000 0.454 307 Y N 2.172 122.439 120.300 -0.056 0.000 2.089 307 Y HA -0.128 4.421 4.550 -0.001 0.000 0.282 307 Y C 2.313 178.222 175.900 0.015 0.000 1.139 307 Y CA 1.468 59.544 58.100 -0.040 0.000 1.123 307 Y CB -0.416 38.012 38.460 -0.053 0.000 0.980 307 Y HN 0.238 nan 8.280 nan 0.000 0.493 308 E N -0.242 119.920 120.200 -0.062 0.000 2.118 308 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 308 E C 2.102 178.615 176.600 -0.145 0.000 0.992 308 E CA 1.493 57.812 56.400 -0.134 0.000 0.804 308 E CB -0.142 29.553 29.700 -0.008 0.000 0.741 308 E HN 0.171 nan 8.360 nan 0.000 0.458 309 K N 0.201 120.550 120.400 -0.085 0.000 2.057 309 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 309 K C 2.072 178.587 176.600 -0.143 0.000 1.050 309 K CA 1.336 57.575 56.287 -0.080 0.000 0.935 309 K CB -0.411 32.075 32.500 -0.023 0.000 0.715 309 K HN -0.013 nan 8.250 nan 0.000 0.439 310 T N 1.208 115.670 114.554 -0.154 0.000 2.867 310 T HA -0.033 4.316 4.350 -0.001 0.000 0.268 310 T C 1.646 176.183 174.700 -0.272 0.000 1.057 310 T CA 0.950 62.925 62.100 -0.208 0.000 1.136 310 T CB -0.102 68.740 68.868 -0.043 0.000 0.874 310 T HN 0.086 nan 8.240 nan 0.000 0.466 311 L N 0.257 121.305 121.223 -0.292 0.000 2.017 311 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 311 L C 2.458 179.145 176.870 -0.304 0.000 1.073 311 L CA 1.092 55.716 54.840 -0.361 0.000 0.745 311 L CB -0.557 41.253 42.059 -0.416 0.000 0.894 311 L HN 0.239 nan 8.230 nan 0.000 0.432 312 L N 0.214 121.299 121.223 -0.231 0.000 2.012 312 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 312 L C 2.098 178.861 176.870 -0.178 0.000 1.073 312 L CA 1.986 56.721 54.840 -0.175 0.000 0.748 312 L CB -0.392 41.590 42.059 -0.127 0.000 0.891 312 L HN 0.299 nan 8.230 nan 0.000 0.431 313 N N -0.605 117.962 118.700 -0.222 0.000 2.166 313 N HA -0.199 4.540 4.740 -0.001 0.000 0.186 313 N C 1.832 177.224 175.510 -0.197 0.000 1.019 313 N CA 1.657 54.568 53.050 -0.232 0.000 0.856 313 N CB -0.187 38.025 38.487 -0.458 0.000 0.993 313 N HN 0.355 nan 8.380 nan 0.000 0.426 314 I N 0.741 121.155 120.570 -0.260 0.000 2.233 314 I HA -0.210 3.959 4.170 -0.001 0.000 0.243 314 I C 2.476 178.518 176.117 -0.125 0.000 1.093 314 I CA 1.013 62.218 61.300 -0.158 0.000 1.380 314 I CB -0.163 37.669 38.000 -0.280 0.000 1.067 314 I HN 0.201 nan 8.210 nan 0.000 0.413 315 E N 1.209 121.301 120.200 -0.179 0.000 2.058 315 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 315 E C 2.026 178.574 176.600 -0.087 0.000 0.997 315 E CA 1.518 57.840 56.400 -0.130 0.000 0.801 315 E CB 0.048 29.659 29.700 -0.148 0.000 0.746 315 E HN 0.434 nan 8.360 nan 0.000 0.450 316 E N 0.244 120.389 120.200 -0.092 0.000 2.204 316 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 316 E C 0.538 177.114 176.600 -0.039 0.000 0.990 316 E CA 0.573 56.927 56.400 -0.078 0.000 0.821 316 E CB -0.241 29.398 29.700 -0.101 0.000 0.750 316 E HN 0.235 nan 8.360 nan 0.000 0.477 317 N N 1.035 119.730 118.700 -0.009 0.000 2.699 317 N HA -0.208 4.531 4.740 -0.001 0.000 0.256 317 N C -0.824 174.706 175.510 0.034 0.000 0.993 317 N CA 0.344 53.407 53.050 0.022 0.000 0.759 317 N CB -1.484 37.011 38.487 0.013 0.000 0.906 317 N HN 0.165 nan 8.380 nan 0.000 0.541 318 I N -0.019 120.583 120.570 0.054 0.000 2.696 318 I HA 0.113 4.282 4.170 -0.001 0.000 0.284 318 I C 1.384 177.542 176.117 0.069 0.000 1.129 318 I CA 0.294 61.653 61.300 0.099 0.000 1.410 318 I CB 0.738 38.830 38.000 0.153 0.000 1.399 318 I HN 0.455 nan 8.210 nan 0.000 0.579 319 T N 1.852 116.443 114.554 0.063 0.000 2.888 319 T HA 0.519 4.868 4.350 -0.001 0.000 0.288 319 T C 0.864 175.574 174.700 0.016 0.000 1.063 319 T CA -0.793 61.316 62.100 0.015 0.000 1.010 319 T CB 1.678 70.548 68.868 0.003 0.000 1.214 319 T HN 0.411 nan 8.240 nan 0.000 0.533 320 I N 0.300 120.866 120.570 -0.007 0.000 2.439 320 I HA -0.048 4.121 4.170 -0.001 0.000 0.251 320 I C 1.611 177.729 176.117 0.001 0.000 1.139 320 I CA 1.073 62.372 61.300 -0.001 0.000 1.438 320 I CB -0.237 37.756 38.000 -0.011 0.000 1.085 320 I HN 0.635 nan 8.210 nan 0.000 0.427 321 D N 0.611 121.009 120.400 -0.003 0.000 2.162 321 D HA -0.139 4.501 4.640 -0.001 0.000 0.203 321 D C 1.997 178.291 176.300 -0.010 0.000 0.967 321 D CA 0.784 54.783 54.000 -0.003 0.000 0.840 321 D CB -0.145 40.653 40.800 -0.003 0.000 0.972 321 D HN 0.266 nan 8.370 nan 0.000 0.482 322 E N 0.446 120.643 120.200 -0.005 0.000 2.035 322 E HA -0.184 4.165 4.350 -0.001 0.000 0.204 322 E C 2.061 178.615 176.600 -0.077 0.000 1.025 322 E CA 0.650 57.039 56.400 -0.017 0.000 0.835 322 E CB -0.197 29.528 29.700 0.041 0.000 0.764 322 E HN 0.124 nan 8.360 nan 0.000 0.457 323 L N 1.178 122.360 121.223 -0.069 0.000 2.042 323 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 323 L C 2.294 179.152 176.870 -0.020 0.000 1.076 323 L CA 1.580 56.340 54.840 -0.133 0.000 0.749 323 L CB -0.697 41.326 42.059 -0.060 0.000 0.893 323 L HN 0.267 nan 8.230 nan 0.000 0.432 324 L N -0.452 120.785 121.223 0.024 0.000 2.291 324 L HA -0.175 4.164 4.340 -0.001 0.000 0.214 324 L C 1.999 178.910 176.870 0.069 0.000 1.120 324 L CA 0.710 55.599 54.840 0.082 0.000 0.799 324 L CB -0.510 41.582 42.059 0.055 0.000 0.925 324 L HN 0.227 nan 8.230 nan 0.000 0.446 325 D N 0.094 120.486 120.400 -0.014 0.000 2.312 325 D HA -0.062 4.577 4.640 -0.001 0.000 0.211 325 D C 2.163 178.371 176.300 -0.154 0.000 0.964 325 D CA 0.720 54.688 54.000 -0.054 0.000 0.877 325 D CB 0.053 40.816 40.800 -0.063 0.000 0.924 325 D HN 0.279 nan 8.370 nan 0.000 0.515 326 L N -0.475 120.563 121.223 -0.308 0.000 2.642 326 L HA -0.035 4.304 4.340 -0.001 0.000 0.236 326 L C 0.047 176.315 176.870 -1.003 0.000 1.169 326 L CA 0.554 54.970 54.840 -0.706 0.000 0.851 326 L CB -0.313 41.093 42.059 -1.087 0.000 0.968 326 L HN -0.095 nan 8.230 nan 0.000 0.453 327 F N 0.000 119.907 119.950 -0.072 0.000 2.286 327 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 327 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 327 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574